A method and system for screening the molecular structure stability of a hydrolysis-resistant special organic amine

Abstract

This invention relates to the field of computational chemistry and discloses a method and system for screening the molecular structural stability of hydrolysis-resistant specialty organic amines. The method includes: acquiring the structural information of candidate specialty organic amine molecules, including molecular formula, atomic connections, chemical bond types, and three-dimensional spatial configuration; identifying each amino functional group and labeling it as a hydrolysis-sensitive site; determining the steric hindrance level based on the total number of carbon atoms directly bonded to the nitrogen atom and the number of non-hydrogen branches on the carbon atoms; summing the number of conjugated structures with the number of strongly electron-withdrawing groups to obtain an electronic effect characteristic value; fusing the steric hindrance parameter and the electronic effect characteristic value to obtain a comprehensive stability score; and sorting the candidate molecules in descending order of the score to obtain a positional sequence. This invention can improve the efficiency of screening the molecular structural stability of hydrolysis-resistant specialty organic amines.

Description

Technical Field

[0001] This invention relates to the field of computational chemistry, and in particular to a method and system for screening the molecular structure stability of hydrolysis-resistant special organic amines. Background Technology

[0002] Existing technologies for evaluating the hydrolysis resistance of organic amine molecules typically employ empirical experimental methods. This involves synthesizing candidate molecules and directly conducting hydrolysis stability experiments, then determining the molecule's hydrolysis resistance based on the experimental data. This trial-and-error approach results in lengthy development cycles, high costs, and an inability to rapidly pre-screen a large number of candidate structures during the molecular design phase. Furthermore, current techniques for analyzing molecular structural stability often focus only on single molecular characteristics, such as the degree of substitution of amine functional groups or the presence or absence of electron-withdrawing groups. They lack systematic, multi-level integrated evaluation methods for steric hindrance and electronic effects, leading to low prediction accuracy and hindering effective guidance for the molecular design of novel hydrolysis-resistant specialty organic amines.

[0003] Existing computational methods for assessing the hydrolytic stability of organic amines typically employ quantitative structure-activity relationship (QS) models based on empirical parameters or simple molecular descriptor regression analysis. These methods require the prior collection of experimental data from a large number of known molecules as a training set, and their predictive ability for novel molecular structures lacking historical data is limited. Furthermore, the quantification of steric hindrance in existing techniques is too coarse, often using only the number of carbon atoms as the sole indicator, ignoring the fine steric hindrance variations caused by differences in the distribution of branches on carbon atoms. The assessment of electronic effects is also often limited to directly connected substituents, failing to comprehensively consider the combined effects of conjugated structures and strongly electron-withdrawing groups at the distal end. These technical deficiencies result in significant discrepancies between the stability ranking results provided by existing methods and actual hydrolysis experimental data when dealing with complex organic amine molecules with diverse substituents, thus failing to provide researchers with reliable molecular screening criteria. Summary of the Invention

[0004] This invention provides a method and system for screening the molecular structure stability of hydrolysis-resistant special organic amines, the main purpose of which is to solve the problem of low efficiency in screening the molecular structure stability of hydrolysis-resistant special organic amines.

[0005] To achieve the above objectives, this invention provides a method for screening the molecular structural stability of hydrolysis-resistant special organic amines, comprising: S1. Obtain the structural information of candidate special organic amine molecules in the target process, including molecular formula, atomic connection relationship, chemical bond type and three-dimensional spatial configuration; S2. Identify the amino functional groups of the candidate special organic amine molecules one by one, and mark the amino functional groups and the connected chemical bonds as hydrolysis sensitive sites of the target process; S3. Determine the steric hindrance level of the hydrolysis-sensitive site based on the total number of carbon atoms connected to nitrogen atoms in the hydrolysis-sensitive site and the number of non-hydrogen branches connected to the carbon atoms. S4. The number of conjugated structures in the chemical bonds connected to the nitrogen atom at the hydrolysis sensitive site is summed with the number of strongly electron-withdrawing groups in the substituents connected to the nitrogen atom to obtain the electronic effect characteristic value of the target process. S5. Numerically fuse the steric hindrance parameter corresponding to the spatial steric hindrance level with the electronic effect characteristic value to obtain the comprehensive stability score of the target process; S6. The candidate special organic amine molecules are arranged in descending order according to the comprehensive stability score to obtain the candidate molecule position sequence of the target process.

[0006] In a preferred embodiment, the structural information of the candidate special organic amine molecule obtained during the target acquisition process includes the molecular formula, atomic connection relationships, chemical bond types, and three-dimensional spatial configuration, including: A list of atom identifiers is extracted from the molecular structure data of the candidate special organic amine molecules, and a list of chemical bond identifiers connecting the atoms is extracted from the molecular structure data based on the list of atom identifiers. The list of chemical bond identifiers includes the atom identifiers and chemical bond type identifiers of the atoms connected. A table of connections between atoms is established based on the list of chemical bond identifiers, and the bonding mode of chemical bonds in the target process is determined based on the chemical bond type identifiers. By merging the connection relationship table with the bonding method, the structural information of the candidate special organic amine molecules in the target process is obtained.

[0007] In a preferred embodiment, the step of identifying the amino functional groups of the candidate special organic amine molecules one by one, and marking the amino functional groups and the connected chemical bonds as hydrolysis-sensitive sites of the target process, includes: The nitrogen atoms of the candidate special organic amine molecules are arranged in the order of the atomic identifiers to obtain the list of nitrogen atoms to be detected in the target process; Based on the list of nitrogen atoms to be detected, the types of atoms to which the nitrogen atoms are connected are listed to obtain the list of connected atom types for the target process; Based on the list of connecting atoms, nitrogen atoms that are connected only to hydrogen and carbon atoms are selected. The nitrogen atoms are combined with the connected chemical bonds to form amine functional groups, and the amine functional groups are marked as sensitive sites of the target process. Based on the sensitive site, the nitrogen atoms in the list of nitrogen atoms to be detected are sequentially traversed, and the nitrogen atoms are marked with sites until the end of the list of nitrogen atoms to be detected is located, so as to obtain the hydrolysis sensitive site of the target process.

[0008] In a preferred embodiment, determining the steric hindrance level of the hydrolysis-sensitive site based on the total number of carbon atoms bonded to nitrogen atoms and the number of non-hydrogen branches bonded to the carbon atoms includes: The total number of carbon atoms directly bonded to nitrogen atoms in the hydrolysis-sensitive sites is counted to obtain the carbon bond number of the target process. For the carbon atom directly bonded to the nitrogen atom, the number of non-hydrogen branches bonded to the carbon atom is counted to obtain the number of carbon branches in the target process. The number of branches on the carbon atoms is added together to obtain the cumulative branch value of the target process; Using the number of carbon connections as the primary sorting key, secondary comparisons are performed on the maximum number of non-hydrogen branches on the carbon and the cumulative value of the branches to obtain the steric hindrance level of the hydrolysis-sensitive sites in the target process.

[0009] In a preferred embodiment, the step of using the carbon linkage number as the primary sorting bond and sequentially performing secondary comparisons on the maximum number of non-hydrogen branches on the carbon and the cumulative branch value to obtain the steric hindrance level of the hydrolysis-sensitive site in the target process includes: The hydrolysis-sensitive sites are arranged in ascending order according to the number of carbon linkages to obtain the main sequence site sequence of the target process; In the main sequence of sites, consecutive sites with the same number of carbon linkages are arranged in descending order according to the maximum number of non-hydrogen branches to obtain the equal carbon number branch sequence of the target process. In the equal carbon number branched sequence, consecutive sites with the same maximum number of non-hydrogen branches are arranged in descending order according to the cumulative branch value to obtain the total sequence of sites of the target process. Based on the sorting position of the sites in the total sequence, the hydrolysis-sensitive sites are sequentially divided into high steric hindrance level, medium steric hindrance level, and low steric hindrance level.

[0010] In a preferred embodiment, the step of summing the number of conjugated structures among the chemical bonds connected to the nitrogen atom at the hydrolysis-sensitive site with the number of strongly electron-withdrawing groups among the substituents connected to the nitrogen atom to obtain the electronic effect characteristic value of the target process includes: Based on the nitrogen atom in the hydrolysis sensitive site, the chemical bonds directly connected to the nitrogen atom are extracted, and the number of chemical bonds belonging to the conjugated structure is counted to obtain the number of conjugated bonds in the target process. Based on the atomic connection relationships in the structural information of candidate special organic amine molecules in the target process, starting with the nitrogen atom, all non-hydrogen atoms directly connected to the nitrogen atom are listed to obtain the set of directly connected atoms in the target process. The non-hydrogen atoms in the directly connected atom set and all atoms sequentially connected by the chemical bonds are collectively defined as the substituent groups of the target process, thus obtaining the substituent list of the target process; Identify the substituents in the substituent list that belong to the strong electron-withdrawing groups to obtain the number of strong electron-withdrawing groups in the target process; The electronic effect characteristic value of the target process is obtained by adding the number of conjugated bonds to the number of electron-withdrawing groups.

[0011] In a preferred embodiment, the step of numerically fusing the steric hindrance parameter corresponding to the spatial steric hindrance level with the electronic effect characteristic value to obtain the comprehensive stability score of the target process includes: The steric hindrance parameters corresponding to the hydrolysis sensitive sites in the target process are determined based on the distribution of the steric hindrance levels. The steric hindrance parameter and the electronic effect characteristic value are summed to obtain the comprehensive stability score of the target process.

[0012] In a preferred embodiment, the formula for calculating the comprehensive stability score includes: in, The overall stability score is given. This represents the sequence number of the hydrolysis-sensitive site within the molecule. This represents the total number of hydrolysis-sensitive sites in the current candidate special organic amine molecules. This is the steric hindrance gain coefficient. It is a natural constant. For the first steric hindrance parameters of each hydrolysis-sensitive site The gain coefficient is the electronic effect coefficient. It is the natural logarithm function. For the first Electronic effect characteristic values ​​of each hydrolysis-sensitive site, This is the synergistic enhancement coefficient.

[0013] In a preferred embodiment, the step of arranging the candidate special organic amine molecules in descending order according to the comprehensive stability score to obtain the candidate molecule position sequence of the target process includes: The candidate special organic amine molecules are assigned candidate molecule numbers, and the candidate molecule numbers and the corresponding comprehensive stability scores are combined to form a score record for the target process; The scoring records are arranged in descending order of the comprehensive stability score. When the comprehensive stability scores of the scoring records are equal, they are sorted according to the candidate molecule number order to obtain the initial sorting sequence of the target process. Based on the initial sorting sequence, position tags are generated sequentially for the scoring records, and the candidate molecule numbers in the scoring records are associated with the position tags to obtain the position mapping entries of the candidate special organic amine molecules. The position mapping entries are arranged in ascending order according to the position tags to obtain the candidate molecule position sequence of the target process.

[0014] To address the above problems, the present invention also provides a molecular structure stability screening system for hydrolysis-resistant special organic amines, the system comprising: The structural information acquisition module acquires the structural information of candidate special organic amine molecules in the target process. The structural information includes molecular formula, atomic connection relationship, chemical bond type and three-dimensional spatial configuration. The hydrolysis-sensitive site labeling module identifies the amino functional groups of the candidate special organic amine molecules one by one, and marks the amino functional groups and the connected chemical bonds as hydrolysis-sensitive sites of the target process. The steric hindrance level determination module determines the steric hindrance level of the hydrolysis sensitive site based on the total number of carbon atoms connected to nitrogen atoms in the hydrolysis sensitive site and the number of non-hydrogen branches connected to the carbon atoms. The electronic effect characteristic value calculation module sums the number of conjugated structures in the chemical bonds connected to the nitrogen atom at the hydrolysis sensitive site with the number of strongly electron-withdrawing groups in the substituents connected to the nitrogen atom to obtain the electronic effect characteristic value of the target process. The comprehensive stability score calculation module numerically fuses the steric hindrance parameter corresponding to the spatial steric hindrance level with the electronic effect characteristic value to obtain the comprehensive stability score of the target process. The sorting output module sorts the candidate special organic amine molecules in descending order according to the comprehensive stability score to obtain the candidate molecule position sequence of the target process.

[0015] Compared with the prior art, the present invention has the following beneficial effects:

[0016] 1. This method systematically extracts structural information from candidate special organic amine molecules, constructing a complete and standardized molecular structure information foundation by merging lists of atomic identifiers, chemical bond identifiers, connection relationships, and bonding modes. Based on this, each amine functional group is identified and hydrolysis-sensitive sites are precisely located. A three-level comparison strategy—primarily prioritizing bonds based on the number of carbon links, and secondarily comparing the maximum number of non-hydrogen branches and the cumulative branch value—is used to finely classify steric hindrance, transforming previously difficult-to-quantify differences in steric hindrance into three distinct levels: high, medium, and low steric hindrance. Simultaneously, by statistically analyzing the number of conjugated bonds and strongly electron-withdrawing groups, the electronic effects around the nitrogen atom are comprehensively quantified. Finally, steric hindrance parameters and electronic effect characteristic values ​​are integrated into a comprehensive stability score. This series of steps ensures that the stability contribution of each hydrolysis-sensitive site is fully and precisely incorporated into the evaluation, significantly improving the accuracy and resolution of molecular stability prediction.

[0017] 2. This method assigns a unique identifier to each candidate molecule and binds the comprehensive stability score to the identifier. An initial ranking sequence is generated in descending order of the scores, followed by the generation of positional tags and their association to obtain the candidate molecule positional sequence. Finally, a standardized molecular stability ranking is output. This process is entirely based on the molecular structure data itself, without relying on any pre-existing experimental training sets or empirical parameters, making it suitable for the rapid screening of any novel and specialized organic amine molecules. By fusing steric hindrance and electronic effects with repeatable quantitative rules, this method ensures the consistency and objectivity of stability comparisons between different molecules. It can efficiently screen candidate structures with excellent hydrolysis resistance during the molecular design stage, significantly improving R&D efficiency and reducing the cost and time consumption of subsequent experimental verification. Attached Figure Description

[0018] Figure 1 This is a flowchart illustrating a method for screening the molecular structure stability of hydrolysis-resistant special organic amines according to an embodiment of the present invention.

[0019] Figure 2 This is a functional block diagram of a molecular structure stability screening system for hydrolysis-resistant special organic amines provided in an embodiment of the present invention.

[0020] The realization of the objective, functional features and advantages of the present invention will be further explained in conjunction with the embodiments and with reference to the accompanying drawings. Detailed Implementation

[0021] It should be understood that the specific embodiments described herein are merely illustrative of the invention and are not intended to limit the invention.

[0022] This application provides a method for screening the molecular structural stability of hydrolysis-resistant specialty organic amines. The execution subject of this method includes, but is not limited to, at least one electronic device configured to execute the method provided in this application, such as a server or a terminal. In other words, the method for screening the molecular structural stability of hydrolysis-resistant specialty organic amines can be executed by software or hardware installed on a terminal device or a server device. The server includes, but is not limited to, a single server, a server cluster, a cloud server, or a cluster of cloud servers. The server can be an independent server or a cloud server providing basic cloud computing services such as cloud services, cloud databases, cloud computing, cloud functions, cloud storage, network services, cloud communication, middleware services, domain name services, security services, content delivery networks (CDNs), and big data and artificial intelligence platforms.

[0023] Reference Figure 1 The diagram shown is a flowchart illustrating a method for screening the molecular structure stability of hydrolysis-resistant special organic amines according to an embodiment of the present invention. In this embodiment, the method for screening the molecular structure stability of hydrolysis-resistant special organic amines includes: In this embodiment of the invention, when obtaining the structural information of candidate special organic amine molecules during the target process, the structural information including molecular formula, atomic connection relationships, chemical bond types, and three-dimensional spatial configuration is specifically used for: A list of atom identifiers is extracted from the molecular structure data of the candidate special organic amine molecules, and a list of chemical bond identifiers connecting the atoms is extracted from the molecular structure data based on the list of atom identifiers. The list of chemical bond identifiers includes the atom identifiers and chemical bond type identifiers of the atoms connected. A table of connections between atoms is established based on the list of chemical bond identifiers, and the bonding mode of chemical bonds in the target process is determined based on the chemical bond type identifiers. By merging the connection relationship table with the bonding method, the structural information of the candidate special organic amine molecules in the target process is obtained.

[0024] Specifically, the standard cheminformatics format file storing candidate special organic amine molecular structure data is read, and the unique identifier of each atom is extracted sequentially from the atomic record blocks of the file and collected to form an atomic identifier list.

[0025] Specifically, each entry in the list of chemical bond identifiers is traversed, and the two atom identifiers connected to each entry are read and recorded as a pair of connections. All connection pairs are grouped according to atom identifiers, so that each atom identifier records all other atom identifiers directly connected to it, thereby forming a connection table.

[0026] Specifically, a new data structure is created, with each pair of atomic connections in the connection relationship table as the basic entry. For each connection, the corresponding bonding mode description is found in the bonding mode comparison list and appended to the entry. At the same time, the atomic type information and three-dimensional spatial coordinate values ​​are appended to each atom from the molecular structure data file. All the above information is integrated into a complete descriptive object, which is the structural information of the candidate special organic amine molecule in the target process.

[0027] Furthermore, for each atom identifier in the list, all chemical bond record entries containing that atom identifier are searched in the chemical bond record block of the file. Each entry records two atom identifiers and a chemical bond type identifier. All the found entries are collected and duplicates are removed to form a chemical bond identifier list. Each item in the list contains the two connected atom identifiers and the corresponding chemical bond type identifier.

[0028] Furthermore, the chemical bond type identifier is read from each entry in the chemical bond identifier list. The identifier is then directly converted into the corresponding bonding mode description. Single bond identifiers are identified as saturated bonding modes, while double, triple, or aromatic bond identifiers are identified as unsaturated bonding modes. All chemical bond identifiers and their corresponding bonding mode descriptions are compiled into a one-to-one correspondence list with each entry in the chemical bond identifier list.

[0029] In summary, by extracting a list of atom identifiers from the molecular structure data of candidate special organic amine molecules, and then extracting a list of chemical bond identifiers containing the identifiers of the connected atoms and the chemical bond type based on this list, a complete and comprehensive collection of information on all atoms and chemical bonds in the molecule is achieved. This provides a standardized data foundation for establishing the connection relationships between atoms and avoids structural analysis errors caused by inconsistent data formats or missing information.

[0030] In summary, by establishing a table of connections between atoms based on a list of chemical bond identifiers and determining the bonding mode of chemical bonds based on the chemical bond type identifiers, the connection relationships between each atom in the molecule and other atoms are systematically organized. At the same time, it is clear whether each chemical bond is a saturated bond or an unsaturated bond, providing accurate bonding information for subsequent identification of conjugated structures and determination of the electronic effects of hydrolysis-sensitive sites.

[0031] In summary, by merging the connection relationship table and bonding mode, complete structural information including atomic connection relationships, bonding modes, atom types, and three-dimensional spatial configuration is obtained. This structural information serves as a unified data source for all subsequent screening steps, ensuring that operations such as hydrolysis-sensitive site labeling, steric hindrance level determination, and electronic effect characteristic value calculation are based on a consistent and complete molecular description, thereby improving the accuracy and reproducibility of the entire molecular structure stability screening method.

[0032] In this embodiment of the invention, the step of identifying the amino functional groups of the candidate special organic amine molecules one by one and marking the amino functional groups and the connected chemical bonds as hydrolysis-sensitive sites of the target process is specifically used for: The nitrogen atoms of the candidate special organic amine molecules are arranged in the order of the atomic identifiers to obtain the list of nitrogen atoms to be detected in the target process; Based on the list of nitrogen atoms to be detected, the types of atoms to which the nitrogen atoms are connected are listed to obtain the list of connected atom types for the target process; Based on the list of connecting atoms, nitrogen atoms that are connected only to hydrogen and carbon atoms are selected. The nitrogen atoms are combined with the connected chemical bonds to form amine functional groups, and the amine functional groups are marked as sensitive sites of the target process. Based on the sensitive site, the nitrogen atoms in the list of nitrogen atoms to be detected are sequentially traversed, and the nitrogen atoms are marked with sites until the end of the list of nitrogen atoms to be detected is located, so as to obtain the hydrolysis sensitive site of the target process.

[0033] Specifically, the list of atom identifiers is read from the structural information of the acquired candidate special organic amine molecules. Each atom identifier in the list is traversed, and the atom type information of each atom in the structural information is used to determine whether the atom is a nitrogen atom.

[0034] Specifically, for each nitrogen atom identifier in the list of nitrogen atoms to be tested, all other atom identifiers directly connected to that nitrogen atom identifier are searched from the connection relationship table in the structural information. For each directly connected atom identifier found, the atom type information of that atom is read from the structural information and collected.

[0035] Specifically, each entry in the list of connected atom types is traversed. Each entry corresponds to a nitrogen atom and all the atom types it is connected to. The entry is checked to see if all the atom types are hydrogen or carbon atoms and no other atom types are included. If the condition is met, the nitrogen atom is determined to be the central atom of an amino functional group. The nitrogen atom and all the chemical bonds directly connected to the nitrogen atom are extracted from the structural information.

[0036] Specifically, an empty list of hydrolysis-sensitive sites is created. Then, each nitrogen atom is taken out one by one according to the order of nitrogen atoms in the list of nitrogen atoms to be tested. It is determined whether the nitrogen atom has been marked as a sensitive site. If it has been marked, the nitrogen atom and its corresponding amino functional group information are added as a hydrolysis-sensitive site entry to the list of hydrolysis-sensitive sites.

[0037] Furthermore, whenever a nitrogen atom is encountered, its atom identifier is extracted in traversal order, and all extracted nitrogen atom identifiers are arranged sequentially according to their order of appearance in the atom identifier list to form the nitrogen atom list to be detected in the target process.

[0038] Furthermore, after removing duplicate atom types, a corresponding atom type set is generated for each nitrogen atom according to the order of nitrogen atoms in the list of nitrogen atoms to be tested. The atom type sets of all nitrogen atoms are arranged in sequence to form the connection atom type list of the target process.

[0039] Furthermore, these chemical bond records, together with nitrogen atoms, are combined into a complete amino functional group description object, and a sensitive site tag is attached to this description object to mark it as a sensitive site of the target process.

[0040] Furthermore, if a nitrogen atom is not marked, it is skipped without any operation. After the current nitrogen atom is processed, the next nitrogen atom is taken until the last nitrogen atom in the list of nitrogen atoms to be tested is taken. At this point, all the entries collected in the list of hydrolysis sensitive sites are the hydrolysis sensitive sites of the target process.

[0041] In summary, by arranging the nitrogen atoms of candidate special organic amine molecules in the order of their atomic identifiers to obtain a list of nitrogen atoms to be tested, it ensures that all nitrogen atoms in the molecule are included in the subsequent inspection in an orderly and complete manner. This provides a unified traversal order for the systematic identification of amine functional groups and avoids the problems of missed detection or duplicate labeling caused by disordered arrangement of nitrogen atoms.

[0042] In summary, by listing the types of atoms to which each nitrogen atom is connected based on the list of nitrogen atoms to be tested, a list of connected atom types is obtained. This allows the direct connection environment of each nitrogen atom to be clearly recorded and presented, providing a direct basis for subsequent screening of nitrogen atoms that are only connected to hydrogen and carbon atoms, and improving the accuracy and efficiency of amine functional group identification.

[0043] In summary, by screening the list of connecting atoms and identifying nitrogen atoms that are connected only to hydrogen and carbon atoms, and then combining these nitrogen atoms with the attached chemical bonds to form amine functional groups as sensitive sites, we can achieve precise localization of all amine functional groups in the molecule that may undergo hydrolysis, eliminate interference from other nitrogen-containing functional groups, and provide accurate targets for subsequent analysis of the steric hindrance and electronic effects of hydrolysis sensitive sites.

[0044] In summary, based on the labeled sensitive sites, each nitrogen atom in the list of nitrogen atoms to be tested is sequentially traversed, and the site is labeled one by one until the end of the list, finally obtaining a complete list of hydrolysis sensitive sites. This process ensures that all nitrogen atoms in the molecule that meet the conditions are converted into hydrolysis sensitive sites without omission. At the same time, the traversal order clarifies the sequence number of each site in the molecule, providing a clear index basis for the subsequent calculation of the overall stability score by accumulating the contribution value by site.

[0045] In this embodiment of the invention, when determining the steric hindrance level of the hydrolysis-sensitive site based on the total number of carbon atoms bonded to nitrogen atoms and the number of non-hydrogen branches bonded to the carbon atoms, it is specifically used for: The total number of carbon atoms directly bonded to nitrogen atoms in the hydrolysis-sensitive sites is counted to obtain the carbon bond number of the target process. For the carbon atom directly bonded to the nitrogen atom, the number of non-hydrogen branches bonded to the carbon atom is counted to obtain the number of carbon branches in the target process. The number of branches on the carbon atoms is added together to obtain the cumulative branch value of the target process; Using the number of carbon connections as the primary sorting key, secondary comparisons are performed on the maximum number of non-hydrogen branches on the carbon and the cumulative value of the branches to obtain the steric hindrance level of the hydrolysis-sensitive sites in the target process.

[0046] Specifically, for each hydrolysis-sensitive site in the list of hydrolysis-sensitive sites, a nitrogen atom identifier is extracted from the amino functional group information contained in that site, and then all atom identifiers directly connected to that nitrogen atom identifier are searched from the connection relationship table of structural information.

[0047] Specifically, for each carbon atom directly connected to the nitrogen atom, all atom identifiers directly connected to the carbon atom identifier are searched from the connection relationship table of the structural information. Identifiers of hydrogen atoms are excluded, and the number of remaining non-hydrogen atom identifiers is counted. This number is the number of non-hydrogen branches on the carbon atom.

[0048] Specifically, the non-hydrogen branch counts of all carbon branches at the current hydrolysis-sensitive site are extracted one by one and summed. That is, the non-hydrogen branch count of the first carbon atom is added to the non-hydrogen branch count of the second carbon atom, then to the non-hydrogen branch count of the third carbon atom, and so on, until the non-hydrogen branch counts of all directly connected carbon atoms in the hydrolysis-sensitive site are added. The final summation result is the cumulative branch count of the target process.

[0049] Specifically, the number of carbon links at each hydrolysis-sensitive site is used as the primary comparison criterion, the maximum value of the number of carbon branches is used as the first secondary comparison criterion, and the cumulative value of branches is used as the second secondary comparison criterion. All hydrolysis-sensitive sites are sorted as follows: first, they are arranged in ascending order of the number of carbon links; when the number of carbon links of two hydrolysis-sensitive sites is equal, the maximum value of the number of carbon branches is compared, and the one with the larger value is ranked first; if the maximum value of the number of carbon branches is also equal, the cumulative value of branches is compared, and the one with the larger value is ranked first.

[0050] Furthermore, each directly connected atom is individually determined to be a carbon atom. Each carbon atom encountered is counted once. The total number obtained after the traversal is completed is the number of carbon connections in the target process of the hydrolysis sensitive site.

[0051] Furthermore, following this method, all carbon atoms directly connected to nitrogen atoms in the current hydrolysis-sensitive site are counted one by one to obtain the number of non-hydrogen branches corresponding to each carbon atom. These non-hydrogen branch numbers are collected in the order of carbon atoms to form the number of carbon branches for the target process of the hydrolysis-sensitive site.

[0052] Furthermore, after completing all comparisons, the spatial steric hindrance level of each hydrolysis-sensitive site is determined based on its position in the final sorting sequence. The first third of the sorted sites are determined to have a high steric hindrance level, the middle third of the sorted sites are determined to have a medium steric hindrance level, and the last third of the sorted sites are determined to have a low steric hindrance level. This yields the spatial steric hindrance level of the hydrolysis-sensitive sites in the target process.

[0053] In summary, the carbon connection number is obtained by counting the total number of carbon atoms directly connected to the nitrogen atom in the hydrolysis-sensitive site. This quantifies the number of carbon atoms directly connected to the nitrogen atom. This value directly reflects the degree of substitution of the nitrogen atom at the center of the amino functional group, providing the most basic comparative dimension for subsequent evaluation of steric hindrance levels. This allows different hydrolysis-sensitive sites to be initially ranked in terms of steric hindrance under the same standard.

[0054] In summary, for each carbon atom directly connected to a nitrogen atom, the number of non-hydrogen branches attached to that carbon atom is counted to obtain the number of carbon branches. This further delves into the characterization of the branching degree at the carbon atom level, allowing the assessment of steric hindrance to go beyond the number of carbon atoms directly connected to the nitrogen atom and extend to the secondary substitution of carbon atoms. This enables a more precise differentiation of the steric hindrance differences among different hydrolysis-sensitive sites with the same number of carbon connections.

[0055] In summary, the cumulative branching value is obtained by adding up the number of branches on all carbon atoms in each hydrolysis-sensitive site. This cumulative value comprehensively reflects the overall branching degree of all directly connected carbon atoms around the nitrogen atom in the hydrolysis-sensitive site. It provides a further basis for differentiation when the number of carbon connections is equal and the maximum number of non-hydrogen branches is also equal, ensuring that the steric hindrance level classification reaches the level of three-level comparison.

[0056] In summary, this method uses the number of carbon connections as the primary sorting key and performs secondary comparisons on the maximum number of non-hydrogen branches and the cumulative branch value of the carbon branches to ultimately obtain the steric hindrance level of hydrolysis-sensitive sites. This method employs a multi-level comparison strategy to transform the qualitative concept of steric hindrance into a quantifiable level classification, enabling the steric hindrance magnitudes of different hydrolysis-sensitive sites to be objectively and consistently sorted and graded. This provides a clear and repeatable conversion rule for subsequently mapping steric hindrance levels to steric hindrance parameters.

[0057] In this embodiment of the invention, when using the number of carbon connections as the primary sorting key, and sequentially performing secondary comparisons on the maximum number of non-hydrogen branches on the carbon and the cumulative value of branches to obtain the steric hindrance level of the hydrolysis-sensitive sites in the target process, the method is specifically used for: The hydrolysis-sensitive sites are arranged in ascending order according to the number of carbon linkages to obtain the main sequence site sequence of the target process; In the main sequence of sites, consecutive sites with the same number of carbon linkages are arranged in descending order according to the maximum number of non-hydrogen branches to obtain the equal carbon number branch sequence of the target process. In the equal carbon number branched sequence, consecutive sites with the same maximum number of non-hydrogen branches are arranged in descending order according to the cumulative branch value to obtain the total sequence of sites of the target process. Based on the sorting position of the sites in the total sequence, the hydrolysis-sensitive sites are sequentially divided into high steric hindrance level, medium steric hindrance level, and low steric hindrance level.

[0058] Specifically, all hydrolysis-sensitive sites are extracted, and the corresponding carbon linkage value is recorded for each hydrolysis-sensitive site. Then, these hydrolysis-sensitive sites are sorted by comparing the carbon linkage values ​​of two hydrolysis-sensitive sites. Sites with smaller carbon linkage values ​​are ranked first, and sites with larger carbon linkage values ​​are ranked second.

[0059] Specifically, the main sequence of sites is traversed to identify all consecutive sites with the same number of carbon connections. Sites in each group have the same number of carbon connections. For each such group, the maximum non-hydrogen branch value of each site in the group is taken out, and then the sites in the group are reordered. The sorting rule is to compare the maximum non-hydrogen branch values ​​of two sites, with the site with the larger value placed first and the site with the smaller value placed later.

[0060] Specifically, the sequence of equal-carbon-number branches is traversed to identify all consecutive site groups with the same number of carbon connections and the same maximum number of non-hydrogen branches. Sites in each group have the same number of carbon connections and the same maximum number of non-hydrogen branches. For each such group, the cumulative branch value of each site in the group is taken out, and then the sites in the group are reordered. The sorting rule is to compare the cumulative branch values ​​of two sites, with the site with the larger value placed first and the site with the smaller value placed later.

[0061] Specifically, the total number of sites in the total sequence is counted, and this total number is divided into intervals according to the rule of trisection. That is, the number of sites that each level should contain is the trisection value of the total number. If the total number cannot be divided into three equal parts, the first two levels contain the same number of sites, and the last level contains all the remaining sites. Starting from the first site in the total sequence, sites are taken out sequentially according to the sequence order. The number of sites corresponding to the first level is divided into the high steric hindrance level, and the number of sites corresponding to the second level is divided into the middle steric hindrance level.

[0062] Furthermore, if the carbon linkage values ​​of two sites are equal, their original relative order remains unchanged. After completing a full sorting of all hydrolysis-sensitive sites according to this rule, the sorting results are recorded as a sequence. Each position in the sequence corresponds to a hydrolysis-sensitive site. The order of the sites in the sequence is determined entirely by the carbon linkage number from smallest to largest. This sequence is the main sequence site sequence of the target process.

[0063] Furthermore, if the maximum non-hydrogen branching values ​​of two sites are equal, their original relative order remains unchanged. After sorting all sites within a group according to this rule, the original order within the group is replaced by the sorted site sequence. After all groups have been processed, each group is spliced ​​together according to its original order in the main sequence site sequence to obtain a new sequence, which is the equal carbon number branching sequence of the target process.

[0064] Furthermore, if the cumulative branch values ​​of two sites are equal, their original relative order remains unchanged. After sorting all sites within a group according to this rule, the original order within the group is replaced with the sorted site sequence. After all groups have been processed, each group is spliced ​​together according to its original order in the equal carbon number branch sequence to obtain a new sequence. The sites in this sequence are arranged in a complete priority order of ascending carbon connection number, descending maximum non-hydrogen branch number, and descending cumulative branch value. This sequence is the total sequence site sequence of the target process.

[0065] Furthermore, all remaining sites are divided into low steric hindrance levels. Each hydrolysis-sensitive site is uniquely assigned a level based on its position in the total sequence of sites, thereby completing the spatial steric hindrance level classification of all hydrolysis-sensitive sites.

[0066] In summary, by arranging hydrolysis-sensitive sites in ascending order according to the number of carbon atoms connected to them, the main sequence of sites was obtained. This enabled the first sorting of all hydrolysis-sensitive sites based on the number of carbon atoms directly connected to nitrogen atoms. Sites with fewer carbon atoms connected to them have less steric hindrance due to lower substitution levels. This sorting provides an orderly data foundation for subsequent more detailed branch comparisons within sites with the same number of carbon atoms connected to them.

[0067] In summary, in the main sequence, consecutive sites with the same number of carbon connections are arranged in descending order according to the largest number of non-hydrogen branches to obtain an equal number of carbon branches sequence. This allows sites with the same number of carbon connections to be reordered based on the length of the longest branch on their directly connected carbon atoms. Sites with a larger number of maximum non-hydrogen branches are ranked higher due to their higher degree of local spatial crowding, thus achieving further differentiation of steric hindrance within the same carbon connection level.

[0068] In summary, in the equal-carbon-number branched sequence, consecutive sites with the same maximum number of non-hydrogen branches are arranged in descending order according to the cumulative branch value to obtain the full sequence of sites. Sites with the same number of carbon connections and the same maximum number of non-hydrogen branches are then sorted a third time according to the total number of non-hydrogen branches on all directly connected carbon atoms. Sites with a larger cumulative branch value represent a higher degree of overall branching around the nitrogen atom. After three levels of comparison, each site obtains a unique and definite sorting position in the full sequence of sites.

[0069] In summary, based on the order of sites in the total sequence, hydrolysis-sensitive sites are sequentially divided into high steric hindrance, medium steric hindrance, and low steric hindrance levels. Continuously ordered sites are mapped to three discrete levels according to a trisection rule, so that the originally continuous steric hindrance differences are converted into level labels that are easy to parameterize in subsequent processing. Each hydrolysis-sensitive site obtains a unique corresponding spatial steric hindrance level, providing a clear and repeatable conversion basis for assigning steric hindrance parameters when calculating the final comprehensive stability score.

[0070] In this embodiment of the invention, when the number of conjugated structures among the chemical bonds connected to the nitrogen atom at the hydrolysis-sensitive site is summed with the number of strongly electron-withdrawing groups among the substituents connected to the nitrogen atom to obtain the electronic effect characteristic value of the target process, it is specifically used for: Based on the nitrogen atom in the hydrolysis sensitive site, the chemical bonds directly connected to the nitrogen atom are extracted, and the number of chemical bonds belonging to the conjugated structure is counted to obtain the number of conjugated bonds in the target process. Based on the atomic connection relationships in the structural information of candidate special organic amine molecules in the target process, starting with the nitrogen atom, all non-hydrogen atoms directly connected to the nitrogen atom are listed to obtain the set of directly connected atoms in the target process. The non-hydrogen atoms in the directly connected atom set and all atoms sequentially connected by the chemical bonds are collectively defined as the substituent groups of the target process, thus obtaining the substituent list of the target process; Identify the substituents in the substituent list that belong to the strong electron-withdrawing groups to obtain the number of strong electron-withdrawing groups in the target process; The electronic effect characteristic value of the target process is obtained by adding the number of conjugated bonds to the number of electron-withdrawing groups.

[0071] Specifically, for each hydrolysis-sensitive site, the nitrogen atom identifier is extracted from the amino functional group information of that site. Then, all chemical bond records containing the nitrogen atom identifier are searched in the chemical bond identifier list of the structural information. The chemical bonds directly connected to the nitrogen atom are extracted from these entries. For each such chemical bond, its chemical bond type identifier is read. If the identifier is any one of double bond, triple bond or aromatic bond, the chemical bond is determined to be a conjugated structure.

[0072] Specifically, the nitrogen atom identifier is extracted from the hydrolysis-sensitive site, and then the connection relationship table in the structural information is accessed. In this table, all atom identifiers directly connected to the nitrogen atom identifier are searched, and the atom type information of each directly connected atom is checked one by one, excluding identifiers whose atom type is hydrogen atom.

[0073] Specifically, each non-hydrogen atom identifier is taken from the set of directly connected atoms. Starting from this identifier, a breadth-first traversal is performed in the connection relationship table of structural information. That is, first find all atoms directly connected to this atom, then find other atoms directly connected to these atoms, and so on, collecting all atom identifiers encountered in the traversal.

[0074] Specifically, a characteristic description library of strong electron-withdrawing groups is pre-established. This library records the atomic composition patterns and connection methods of common strong electron-withdrawing groups, including nitro, cyano, trifluoromethyl, carboxyl, sulfonic acid, etc. For each substituent group in the substituent list, information on all types of atoms contained in the substituent group and the connection relationships between atoms are extracted.

[0075] Specifically, the calculated number of conjugated bonds at the current hydrolysis-sensitive site is taken out, and the number of strongly electron-withdrawing groups at the same hydrolysis-sensitive site is taken out. These two values ​​are then added together, and the sum is the electronic effect characteristic value of the target process at the hydrolysis-sensitive site.

[0076] Furthermore, the count is incremented for each chemical bond identified as belonging to a conjugated structure. The accumulated result after traversing all chemical bonds directly connected to the nitrogen atom is the number of conjugated bonds in the target process of the hydrolysis sensitive site.

[0077] Furthermore, all remaining non-hydrogen atom identifiers are collected to form a set, in which each element is an atom identifier directly connected to a nitrogen atom but not a hydrogen atom. This set is the direct connection atom set of the target process.

[0078] Furthermore, excluding the nitrogen atom itself and the hydrogen atom, each non-hydrogen atom identifier and all the atoms sequentially connected by chemical bonds together constitute a substituent group. All substituent groups are organized in the order of their corresponding non-hydrogen atom identifiers to form the substituent list for the target process.

[0079] Furthermore, the extracted information is compared one by one with each pattern in the strong electron-withdrawing group feature description library. If there is a complete match, the substituent is determined to be a strong electron-withdrawing group. Each determination is incremented by one. The accumulated result after traversing all substituents in the substituent list is the number of strong electron-withdrawing groups in the target process.

[0080] In summary, by extracting the chemical bonds directly connected to the nitrogen atom at the hydrolysis-sensitive site and counting the number of these bonds belonging to the conjugated structure, a quantitative assessment of the conjugation effect around the nitrogen atom was achieved. The conjugated structure can reduce the nucleophilicity of the lone pair electrons on the nitrogen atom through electron delocalization, thereby enhancing the resistance of the amine functional group to hydrolysis. This number of conjugated bonds provides a direct electronic stabilization measure for subsequent calculations of electronic effect characteristic values.

[0081] In summary, based on the atomic connection relationships in the structural information of candidate special organic amine molecules, starting with the nitrogen atom, all non-hydrogen atoms directly connected to it are listed to obtain the directly connected atom set. This clarifies the first-layer substitution environment of the nitrogen atom in the molecule, eliminates the interference of hydrogen atoms, and provides a clear starting point and boundary for the subsequent extended definition of substituent groups. This provides an accurate atomic set basis for comprehensively obtaining all substituents connected to the nitrogen atom.

[0082] In summary, defining non-hydrogen atoms in the directly connected atom group and all atoms sequentially connected by chemical bonds as substituent groups and obtaining a list of substituents enables the complete extraction of all substituents attached to the nitrogen atom at each hydrolysis-sensitive site. This definition method covers all atoms reached from the nitrogen atom via any path, ensuring that no distal substituents that may affect electronic effects are missed, providing a complete molecular fragment for subsequent identification of strong electron-withdrawing groups.

[0083] In summary, by identifying substituents that are strong electron-withdrawing groups in the substituent list and counting their number, the number of strong electron-withdrawing groups was obtained, thus quantifying the electron-withdrawing inductive effect around the nitrogen atom. Strong electron-withdrawing groups can reduce the electron cloud density of lone pairs of electrons on the nitrogen atom through inductive effect, thereby weakening the affinity of the nitrogen atom for electrophilic reagents (such as water molecules) and improving the hydrolytic stability of the amine functional group. This number provides a key component for the electronic effect characteristic value.

[0084] In summary, the electronic effect characteristic value is obtained by adding the number of conjugated bonds to the number of strongly electron-withdrawing groups. This characteristic value comprehensively reflects the two main electronic stabilization mechanisms around the nitrogen atom: the electron delocalization effect of the conjugation effect and the inductive effect of the electron-withdrawing groups. Both effects can reduce the electron cloud density of the nitrogen atom, thereby inhibiting the hydrolysis reaction. The method of adding the two together is simple and effective in quantifying the overall electronic effect intensity of the hydrolysis-sensitive site, providing a unified electronic effect metric for subsequent calculation of the comprehensive stability score by integrating it with steric hindrance parameters.

[0085] In this embodiment of the invention, when numerically fusing the steric hindrance parameter corresponding to the spatial steric hindrance level with the electronic effect characteristic value to obtain the comprehensive stability score of the target process, it is specifically used for: The steric hindrance parameters corresponding to the hydrolysis sensitive sites in the target process are determined based on the distribution of the steric hindrance levels. The steric hindrance parameter and the electronic effect characteristic value are summed to obtain the comprehensive stability score of the target process.

[0086] Specifically, the spatial steric hindrance level of each hydrolysis-sensitive site is extracted, which is one of high steric hindrance level, medium steric hindrance level or low steric hindrance level, and then a pre-established correspondence table between steric hindrance level and steric hindrance parameter value is accessed.

[0087] Specifically, for each hydrolysis-sensitive site in the current candidate special organic amine molecule, the steric hindrance parameter value of that site is extracted, and an exponential operation with the natural constant as the base is performed on this value to obtain the exponential operation result. The exponential operation result is multiplied by a preset steric hindrance gain coefficient to obtain the steric hindrance contribution value. At the same time, the electronic effect characteristic value of that site is extracted, and a natural logarithmic operation is performed on this value to obtain the logarithmic operation result. The logarithmic operation result is multiplied by a preset electronic effect gain coefficient to obtain the electronic effect contribution value. The steric hindrance contribution value and the electronic effect contribution value are added together, and a preset synergistic enhancement coefficient is added to obtain the local stability contribution value of the hydrolysis-sensitive site. According to the order of the hydrolysis-sensitive sites in the molecule, the local stability contribution values ​​of each hydrolysis-sensitive site are accumulated one by one, and the final sum is the comprehensive stability score of the target process.

[0088] Furthermore, the table shows that a high steric hindrance level corresponds to a larger preset value, a medium steric hindrance level corresponds to a medium preset value, and a low steric hindrance level corresponds to a smaller preset value. The corresponding value is found in the table based on the level of the hydrolysis-sensitive site, and this value is used as the steric hindrance parameter of the hydrolysis-sensitive site.

[0089] In summary, by determining the steric hindrance parameters corresponding to hydrolysis-sensitive sites based on the distribution of steric hindrance levels, the qualitative steric hindrance levels (high, medium, and low steric hindrance levels) are transformed into quantitative numerical parameters. This allows the originally discrete level descriptions to participate in subsequent numerical calculations. This transformation process assigns each hydrolysis-sensitive site a calculable value representing its steric hindrance intensity, thereby realizing the transition from qualitative classification to quantitative characterization of the steric hindrance effect.

[0090] In summary, the comprehensive stability score is obtained by summing the steric hindrance parameter and the electronic effect characteristic value. This method integrates the two core factors affecting the hydrolytic stability of amine functional groups—steric hindrance and electronic effect—into a unified score through direct addition. The greater the steric hindrance, the greater the steric hindrance parameter; the stronger the electronic effect, the greater the electronic effect characteristic value. The addition of the two allows the comprehensive stability score to simultaneously reflect two independent dimensions of the molecular structure's resistance to hydrolysis, providing a single and intuitive quantitative indicator for comparing the hydrolysis resistance of candidate special organic amine molecules.

[0091] In this embodiment of the invention, the formula for calculating the comprehensive stability score is specifically used for: in, The overall stability score is given. This represents the sequence number of the hydrolysis-sensitive site within the molecule. This represents the total number of hydrolysis-sensitive sites in the current candidate special organic amine molecules. This is the steric hindrance gain coefficient. It is a natural constant. For the first steric hindrance parameters of each hydrolysis-sensitive site The gain coefficient is the electronic effect coefficient. It is the natural logarithm function. For the first Electronic effect characteristic values ​​of each hydrolysis-sensitive site, This is the synergistic enhancement coefficient.

[0092] Specifically, each parameter in the comprehensive stability score calculation formula comes from a value determined in the preceding steps or a pre-set fixed coefficient. The sequence number of the hydrolysis-sensitive site in the molecule is determined sequentially according to its appearance order in the list of nitrogen atoms to be tested. The total number of hydrolysis-sensitive sites in the current candidate special organic amine molecule is directly determined by the number of entries in the list of hydrolysis-sensitive sites. The steric hindrance gain coefficient is a pre-set positive value used to control the contribution of steric hindrance effects to the final score. The natural constant is a fixed constant in mathematics. The steric hindrance parameter of each hydrolysis-sensitive site is derived from the spatial steric hindrance level of that site. A high steric hindrance level corresponds to a larger preset value, a medium steric hindrance level to a medium preset value, and a low steric hindrance level to a smaller preset value. The electronic effect gain coefficient is a preset positive value used to control the contribution of the electronic effect to the final score. The natural logarithm function is a mathematical operation that converts the input value into a logarithm based on the natural constant. The electronic effect characteristic value of each hydrolysis-sensitive site is derived from the sum of the number of conjugated bonds and the number of strongly electron-withdrawing groups at that site. The synergistic enhancement coefficient is a pre-defined non-negative value used to reflect the additional synergistic contribution generated when steric hindrance and electronic effects coexist.

[0093] Furthermore, this calculation formula is used to integrate the steric hindrance and electronic effects of all hydrolysis-sensitive sites in candidate special organic amine molecules to obtain a comprehensive stability score. For each hydrolysis-sensitive site, the steric hindrance contribution is first calculated. This is obtained by subtracting the negative steric hindrance parameter to the power of its natural constant from one to obtain the steric saturation value, and then multiplying it by the steric hindrance gain coefficient, indicating that there is an upper limit to the positive improvement in stability due to steric hindrance. Next, the electronic effect contribution is calculated. This is obtained by adding one to the electronic effect eigenvalue, taking the natural logarithm, and then multiplying it by the electronic effect gain coefficient, indicating that the improvement in stability due to electronic effect exhibits a diminishing marginal return. Then, the synergistic contribution is calculated. This is obtained by dividing the product of the steric hindrance parameter and the electronic effect eigenvalue by one, adding the sum of the steric hindrance parameter and the electronic effect eigenvalue, and then multiplying it by the synergistic enhancement coefficient, indicating that the coexistence of the two effects produces additional stability beyond the sum of their individual contributions. The calculation results of the above three parts are added together to obtain the local stability contribution value of the hydrolysis-sensitive site. Then, the local stability contribution values ​​of all hydrolysis-sensitive sites in the molecule are summed up to obtain the comprehensive stability score of the entire candidate special organic amine molecule.

[0094] In summary, when the steric hindrance parameters of all hydrolysis-sensitive sites are zero, the steric hindrance contribution is zero, the cooperative contribution is zero, and the overall stability score is determined solely by the electronic effect contribution. When the electronic effect eigenvalues ​​of all hydrolysis-sensitive sites are zero, the electronic effect contribution is zero, the cooperative contribution is zero, and the overall stability score is determined solely by the steric hindrance contribution. As the steric hindrance parameter gradually increases, the steric hindrance contribution rises rapidly from zero and gradually approaches the steric hindrance gain coefficient, while the cooperative contribution initially increases with the steric hindrance parameter and then stabilizes. As the electronic effect eigenvalue gradually increases, the electronic effect contribution rises continuously from zero, but the rate of increase gradually slows down, while the cooperative contribution initially increases with the electronic effect eigenvalue and then stabilizes. When both the steric hindrance parameter and the electronic effect eigenvalue increase simultaneously, the cooperative contribution reaches its peak in a range where both values ​​are similar and relatively large. At this point, the overall stability score is significantly higher than the simple sum of the steric hindrance contribution and the electronic effect contribution. The overall trend of the comprehensive stability score is that it monotonically increases with the increase of the steric hindrance parameter or electronic effect characteristic value of any hydrolysis-sensitive site. That is, greater steric hindrance or stronger electronic effect always leads to a higher or equal comprehensive stability score.

[0095] In this embodiment of the invention, the step of arranging the candidate special organic amine molecules in descending order according to the comprehensive stability score to obtain the candidate molecule position sequence of the target process is specifically used for: The candidate special organic amine molecules are assigned candidate molecule numbers, and the candidate molecule numbers and the corresponding comprehensive stability scores are combined to form a score record for the target process; The scoring records are arranged in descending order of the comprehensive stability score. When the comprehensive stability scores of the scoring records are equal, they are sorted according to the candidate molecule number order to obtain the initial sorting sequence of the target process. Based on the initial sorting sequence, position tags are generated sequentially for the scoring records, and the candidate molecule numbers in the scoring records are associated with the position tags to obtain the position mapping entries of the candidate special organic amine molecules. The position mapping entries are arranged in ascending order according to the position tags to obtain the candidate molecule position sequence of the target process.

[0096] Specifically, all candidate special organic amine molecules are traversed, and each candidate special organic amine molecule is assigned a unique candidate molecule number according to the order of traversal. The first molecule traversed is assigned number one, the second molecule traversed is assigned number two, and so on until all molecules have been assigned numbers. Then, the comprehensive stability score of each candidate special organic amine molecule is extracted, and the candidate molecule number of the molecule is paired with its comprehensive stability score to form a score record entry. The score record entries of all molecules are collected to form the score record of the target process.

[0097] Specifically, the scoring records are arranged in descending order of the comprehensive stability score. When the comprehensive stability scores of the scoring records are equal, they are sorted according to the candidate molecule number order to obtain the initial sorting sequence of the target process. The specific implementation process is as follows: take out all the entries in the scoring records and sort these entries. The sorting rule is to compare the comprehensive stability score values ​​of two entries, with the entry with the larger value placed first and the entry with the smaller value placed later.

[0098] Specifically, each score record entry in the initial sorting sequence is traversed, and a position tag is generated for each entry in the traversal order. The position tag of the first entry is one, the position tag of the second entry is two, and so on until the last entry. For each score record entry, the candidate molecule number is extracted and associated with the corresponding position tag just generated to form a position mapping entry.

[0099] Furthermore, if the comprehensive stability scores of two items are equal, the candidate molecule numbers of these two items are compared. The item with the smaller number is ranked first, and the item with the larger number is ranked last. After a complete sorting of all the score record items according to this rule, the sorting results are recorded as a sequence. Each position in the sequence corresponds to a score record item. The order of the items in the sequence is completely determined by the descending order of the comprehensive stability scores and the ascending order of the numbers. This sequence is the initial sorting sequence of the target process.

[0100] Furthermore, after all the position mapping entries are collected, these entries are rearranged in ascending order of position markers, that is, the entries with position marker one are placed at the beginning, the entries with position marker two are placed at the end, and so on. In the final sequence, each entry contains a candidate molecule number and its corresponding position marker. This sequence is the candidate molecule position sequence of the target process.

[0101] In summary, by assigning a unique candidate molecule number to each candidate specialty organic amine molecule and combining this number with the corresponding comprehensive stability score to form a score record, a clear binding between each molecule and its stability score is achieved. This avoids problems such as molecule identity confusion or data mismatch during subsequent sorting and screening processes, and provides a traceable identification basis for the entire screening process.

[0102] In summary, the scoring records are arranged in descending order of comprehensive stability score, and when the scores are equal, they are sorted according to the candidate molecule number order to obtain the initial sorting sequence. This sorting method places molecules with higher stability in the earlier positions, thus intuitively reflecting the order of superiority and inferiority of different candidate molecules in hydrolysis resistance. At the same time, the secondary rule of ascending numbering ensures that the sorting results are deterministic and repeatable.

[0103] In summary, positional tags are generated sequentially based on the initial sorting sequence. Candidate molecule numbers are associated with positional tags to obtain positional mapping entries. Then, the candidate molecules are arranged in ascending order according to the positional tags to obtain the candidate molecule positional sequence. This sequence outputs the final ranking of each candidate special organic amine molecule in stability ranking in a standardized form, providing a clear and easy-to-refer recommended order for subsequent molecule screening, priority division, or experimental verification.

[0104] Compared with the prior art, the present invention has the following beneficial effects:

[0105] 1. This method systematically extracts structural information from candidate special organic amine molecules, constructing a complete and standardized molecular structure information foundation by merging lists of atomic identifiers, chemical bond identifiers, connection relationships, and bonding modes. Based on this, each amine functional group is identified and hydrolysis-sensitive sites are precisely located. A three-level comparison strategy—primarily prioritizing bonds based on the number of carbon links, and secondarily comparing the maximum number of non-hydrogen branches and the cumulative branch value—is used to finely classify steric hindrance, transforming previously difficult-to-quantify differences in steric hindrance into three distinct levels: high, medium, and low steric hindrance. Simultaneously, by statistically analyzing the number of conjugated bonds and strongly electron-withdrawing groups, the electronic effects around the nitrogen atom are comprehensively quantified. Finally, steric hindrance parameters and electronic effect characteristic values ​​are integrated into a comprehensive stability score. This series of steps ensures that the stability contribution of each hydrolysis-sensitive site is fully and precisely incorporated into the evaluation, significantly improving the accuracy and resolution of molecular stability prediction.

[0106] 2. This method assigns a unique identifier to each candidate molecule and binds the comprehensive stability score to the identifier. An initial ranking sequence is generated in descending order of the scores, followed by the generation of positional tags and their association to obtain the candidate molecule positional sequence. Finally, a standardized molecular stability ranking is output. This process is entirely based on the molecular structure data itself, without relying on any pre-existing experimental training sets or empirical parameters, making it suitable for the rapid screening of any novel and specialized organic amine molecules. By fusing steric hindrance and electronic effects with repeatable quantitative rules, this method ensures the consistency and objectivity of stability comparisons between different molecules. It can efficiently screen candidate structures with excellent hydrolysis resistance during the molecular design stage, significantly improving R&D efficiency and reducing the cost and time consumption of subsequent experimental verification.

[0107] like Figure 2 The diagram shown is a functional block diagram of a molecular structure stability screening system for hydrolysis-resistant special organic amines provided in an embodiment of the present invention.

[0108] The molecular structure stability screening system 100 for hydrolysis-resistant special organic amines described in this invention can be installed in an electronic device. Depending on the functions implemented, the molecular structure stability screening system 100 may include a structure information acquisition module 101, a hydrolysis-sensitive site labeling module 102, a steric hindrance level determination module 103, an electronic effect characteristic value calculation module 104, a comprehensive stability score calculation module 105, and a sorting output module 106. The module described in this invention can also be referred to as a unit, which refers to a series of computer program segments that can be executed by the processor of an electronic device and can perform a fixed function, stored in the memory of the electronic device.

[0109] In this embodiment, the functions of each module / unit are as follows: The structural information acquisition module acquires the structural information of candidate special organic amine molecules in the target process. The structural information includes molecular formula, atomic connection relationship, chemical bond type and three-dimensional spatial configuration. The hydrolysis-sensitive site labeling module identifies the amino functional groups of the candidate special organic amine molecules one by one, and marks the amino functional groups and the connected chemical bonds as hydrolysis-sensitive sites of the target process. The steric hindrance level determination module determines the steric hindrance level of the hydrolysis sensitive site based on the total number of carbon atoms connected to nitrogen atoms in the hydrolysis sensitive site and the number of non-hydrogen branches connected to the carbon atoms. The electronic effect characteristic value calculation module sums the number of conjugated structures in the chemical bonds connected to the nitrogen atom at the hydrolysis sensitive site with the number of strongly electron-withdrawing groups in the substituents connected to the nitrogen atom to obtain the electronic effect characteristic value of the target process. The comprehensive stability score calculation module numerically fuses the steric hindrance parameter corresponding to the spatial steric hindrance level with the electronic effect characteristic value to obtain the comprehensive stability score of the target process. The sorting output module sorts the candidate special organic amine molecules in descending order according to the comprehensive stability score to obtain the candidate molecule position sequence of the target process.

[0110] In the several embodiments provided by this invention, it should be understood that the disclosed methods and systems can be implemented in other ways. For example, the system embodiments described above are merely illustrative; for instance, the division of modules is only a logical functional division, and other division methods may be used in actual implementation.

[0111] The modules described as separate components may or may not be physically separate. The components shown as modules may or may not be physical units; that is, they may be located in one place or distributed across multiple network units. Some or all of the modules can be selected to achieve the purpose of this embodiment according to actual needs.

[0112] Furthermore, the functional modules in the various embodiments of the present invention can be integrated into one processing unit, or each unit can exist physically separately, or two or more units can be integrated into one unit. The integrated unit can be implemented in hardware or in the form of hardware plus software functional modules.

[0113] It will be apparent to those skilled in the art that the present invention is not limited to the details of the exemplary embodiments described above, and that the present invention can be implemented in other specific forms without departing from the spirit or essential characteristics of the present invention.

[0114] The embodiments of this application can acquire and process relevant data based on artificial intelligence technology. Artificial intelligence is the theory, method, technology, and application system that uses digital computers or machines controlled by digital computers to simulate, extend, and expand human intelligence, perceive the environment, acquire knowledge, and use that knowledge to obtain optimal results.

[0115] Finally, it should be noted that the above embodiments are only used to illustrate the technical solutions of the present invention and are not intended to limit it. Although the present invention has been described in detail with reference to preferred embodiments, those skilled in the art should understand that modifications or equivalent substitutions can be made to the technical solutions of the present invention without departing from the spirit and scope of the technical solutions of the present invention.

Claims

1. A method for screening the molecular structure stability of a hydrolysis-resistant special organic amine, characterized in that, The method includes: S1. Obtain the structural information of candidate special organic amine molecules in the target process, including molecular formula, atomic connection relationship, chemical bond type and three-dimensional spatial configuration; S2. Identify the amino functional groups of the candidate special organic amine molecules one by one, and mark the amino functional groups and the connected chemical bonds as hydrolysis sensitive sites of the target process; S3. Determine the steric hindrance level of the hydrolysis-sensitive site based on the total number of carbon atoms connected to nitrogen atoms in the hydrolysis-sensitive site and the number of non-hydrogen branches connected to the carbon atoms. S4. The number of conjugated structures in the chemical bonds connected to the nitrogen atom at the hydrolysis sensitive site is summed with the number of strongly electron-withdrawing groups in the substituents connected to the nitrogen atom to obtain the electronic effect characteristic value of the target process. S5. Numerically fuse the steric hindrance parameter corresponding to the spatial steric hindrance level with the electronic effect characteristic value to obtain the comprehensive stability score of the target process; S6. The candidate special organic amine molecules are arranged in descending order according to the comprehensive stability score to obtain the candidate molecule position sequence of the target process.

2. The method for screening the molecular structural stability of hydrolysis-resistant special organic amines as described in claim 1, characterized in that, The structural information of candidate special organic amine molecules obtained during the target acquisition process includes molecular formula, atomic connection relationships, chemical bond types, and three-dimensional spatial configuration, including: A list of atom identifiers is extracted from the molecular structure data of the candidate special organic amine molecules, and a list of chemical bond identifiers connecting the atoms is extracted from the molecular structure data based on the list of atom identifiers. The list of chemical bond identifiers includes the atom identifiers and chemical bond type identifiers of the atoms connected. A table of connections between atoms is established based on the list of chemical bond identifiers, and the bonding mode of chemical bonds in the target process is determined based on the chemical bond type identifiers. By merging the connection relationship table with the bonding method, the structural information of the candidate special organic amine molecules in the target process is obtained.

3. The method for screening the molecular structural stability of hydrolysis-resistant special organic amines as described in claim 2, characterized in that, The step of identifying the amino functional groups of the candidate special organic amine molecules one by one, and marking the amino functional groups and the connected chemical bonds as hydrolysis-sensitive sites of the target process, includes: The nitrogen atoms of the candidate special organic amine molecules are arranged in the order of the atomic identifiers to obtain the list of nitrogen atoms to be detected in the target process; Based on the list of nitrogen atoms to be detected, the types of atoms to which the nitrogen atoms are connected are listed to obtain the list of connected atom types for the target process; Based on the list of connecting atoms, nitrogen atoms that are connected only to hydrogen and carbon atoms are selected. The nitrogen atoms are combined with the connected chemical bonds to form amine functional groups, and the amine functional groups are marked as sensitive sites of the target process. Based on the sensitive site, the nitrogen atoms in the list of nitrogen atoms to be detected are sequentially traversed, and the nitrogen atoms are marked with sites until the end of the list of nitrogen atoms to be detected is located, so as to obtain the hydrolysis sensitive site of the target process.

4. The method for screening the molecular structural stability of hydrolysis-resistant special organic amines as described in claim 1, characterized in that, The determination of the steric hindrance level of the hydrolysis-sensitive site based on the total number of carbon atoms bonded to nitrogen atoms and the number of non-hydrogen branches bonded to the carbon atoms includes: The total number of carbon atoms directly bonded to nitrogen atoms in the hydrolysis-sensitive sites is counted to obtain the carbon bond number of the target process. For the carbon atom directly bonded to the nitrogen atom, the number of non-hydrogen branches bonded to the carbon atom is counted to obtain the number of carbon branches in the target process. The number of branches on the carbon atoms is added together to obtain the cumulative branch value of the target process; Using the number of carbon connections as the primary sorting key, secondary comparisons are performed on the maximum number of non-hydrogen branches on the carbon and the cumulative value of the branches to obtain the steric hindrance level of the hydrolysis-sensitive sites in the target process.

5. The method for screening the molecular structural stability of hydrolysis-resistant special organic amines as described in claim 4, characterized in that, The method of using the carbon linkage number as the primary sorting key, and then performing secondary comparisons on the maximum number of non-hydrogen branches on the carbon and the cumulative branch value to obtain the steric hindrance level of the hydrolysis-sensitive sites in the target process includes: The hydrolysis-sensitive sites are arranged in ascending order according to the number of carbon linkages to obtain the main sequence site sequence of the target process; In the main sequence of sites, consecutive sites with the same number of carbon linkages are arranged in descending order according to the maximum number of non-hydrogen branches to obtain the equal carbon number branch sequence of the target process. In the equal carbon number branched sequence, consecutive sites with the same maximum number of non-hydrogen branches are arranged in descending order according to the cumulative branch value to obtain the total sequence of sites of the target process. Based on the sorting position of the sites in the total sequence, the hydrolysis-sensitive sites are sequentially divided into high steric hindrance level, medium steric hindrance level, and low steric hindrance level.

6. The method for screening the molecular structural stability of hydrolysis-resistant special organic amines as described in claim 1, characterized in that, The method of summing the number of conjugated structures among the chemical bonds connected to the nitrogen atom at the hydrolysis-sensitive site with the number of strongly electron-withdrawing groups among the substituents connected to the nitrogen atom to obtain the electronic effect characteristic value of the target process includes: Based on the nitrogen atom in the hydrolysis sensitive site, the chemical bonds directly connected to the nitrogen atom are extracted, and the number of chemical bonds belonging to the conjugated structure is counted to obtain the number of conjugated bonds in the target process. Based on the atomic connection relationships in the structural information of candidate special organic amine molecules in the target process, starting with the nitrogen atom, all non-hydrogen atoms directly connected to the nitrogen atom are listed to obtain the set of directly connected atoms in the target process. The non-hydrogen atoms in the directly connected atom set and all atoms sequentially connected by the chemical bonds are collectively defined as the substituent groups of the target process, thus obtaining the substituent list of the target process; Identify the substituents in the substituent list that belong to the strong electron-withdrawing groups to obtain the number of strong electron-withdrawing groups in the target process; The electronic effect characteristic value of the target process is obtained by adding the number of conjugated bonds to the number of electron-withdrawing groups.

7. The method for screening the molecular structural stability of hydrolysis-resistant special organic amines as described in claim 1, characterized in that, The step of numerically fusing the steric hindrance parameter corresponding to the spatial steric hindrance level with the electronic effect characteristic value to obtain the comprehensive stability score of the target process includes: The steric hindrance parameters corresponding to the hydrolysis sensitive sites in the target process are determined based on the distribution of the steric hindrance levels. The steric hindrance parameter and the electronic effect characteristic value are summed to obtain the comprehensive stability score of the target process.

8. The method for screening the molecular structural stability of hydrolysis-resistant special organic amines as described in claim 7, characterized in that, The formula for calculating the comprehensive stability score includes: in, The overall stability score is given. This represents the sequence number of the hydrolysis-sensitive site within the molecule. This represents the total number of hydrolysis-sensitive sites in the current candidate special organic amine molecules. This is the steric hindrance gain coefficient. It is a natural constant. For the first steric hindrance parameters of each hydrolysis-sensitive site The gain coefficient is the electronic effect coefficient. It is the natural logarithm function. For the first Electronic effect characteristic values ​​of each hydrolysis-sensitive site, This is the synergistic enhancement coefficient.

9. The method for screening the molecular structural stability of hydrolysis-resistant special organic amines as described in claim 1, characterized in that, The step of sorting the candidate special organic amine molecules in descending order according to the comprehensive stability score to obtain the candidate molecule position sequence of the target process includes: The candidate special organic amine molecules are assigned candidate molecule numbers, and the candidate molecule numbers and the corresponding comprehensive stability scores are combined to form a score record for the target process; The scoring records are arranged in descending order of the comprehensive stability score. When the comprehensive stability scores of the scoring records are equal, they are sorted according to the candidate molecule number order to obtain the initial sorting sequence of the target process. Based on the initial sorting sequence, position tags are generated sequentially for the scoring records, and the candidate molecule numbers in the scoring records are associated with the position tags to obtain the position mapping entries of the candidate special organic amine molecules. The position mapping entries are arranged in ascending order according to the position tags to obtain the candidate molecule position sequence of the target process.

10. A molecular structure stability screening system for hydrolysis-resistant special organic amines, used to implement the molecular structure stability screening method for hydrolysis-resistant special organic amines according to any one of claims 1-9, characterized in that, The system includes: The structural information acquisition module acquires the structural information of candidate special organic amine molecules in the target process. The structural information includes molecular formula, atomic connection relationship, chemical bond type and three-dimensional spatial configuration. The hydrolysis-sensitive site labeling module identifies the amino functional groups of the candidate special organic amine molecules one by one, and marks the amino functional groups and the connected chemical bonds as hydrolysis-sensitive sites of the target process. The steric hindrance level determination module determines the steric hindrance level of the hydrolysis sensitive site based on the total number of carbon atoms connected to nitrogen atoms in the hydrolysis sensitive site and the number of non-hydrogen branches connected to the carbon atoms. The electronic effect characteristic value calculation module sums the number of conjugated structures in the chemical bonds connected to the nitrogen atom at the hydrolysis sensitive site with the number of strongly electron-withdrawing groups in the substituents connected to the nitrogen atom to obtain the electronic effect characteristic value of the target process. The comprehensive stability score calculation module numerically fuses the steric hindrance parameter corresponding to the spatial steric hindrance level with the electronic effect characteristic value to obtain the comprehensive stability score of the target process. The sorting output module sorts the candidate special organic amine molecules in descending order according to the comprehensive stability score to obtain the candidate molecule position sequence of the target process.

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