(2S,4S,5R)-1,2-dimethyl-5-phenyl-4-[(pyridin-4-ylmethyl)carbamoyl]pyrrolidine-2-carboxylic acid

• ChemBase编号: 825039
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: N1([C@@](C[C@@H]([C@@H]1c1ccccc1)C(=O)NCc1ccncc1)(C(=O)O)C)C
• Canonical SMILES: O=C([C@H]1C[C@@](N([C@H]1c1ccccc1)C)(C)C(=O)O)NCc1ccncc1
• InChI: InChI=1S/C20H23N3O3/c1-20(19(25)26)12-16(17(23(20)2)15-6-4-3-5-7-15)18(24)22-13-14-8-10-21-11-9-14/h3-11,16-17H,12-13H2,1-2H3,(H,22,24)(H,25,26)/t16-,17-,20-/m0/s1
• InChIKey: DDLMSEDJBUAMCG-ZWOKBUDYSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S,5R)-1,2-dimethyl-5-phenyl-4-[(pyridin-4-ylmethyl)carbamoyl]pyrrolidine-2-carboxylic acid
• IUPAC传统名: (2S,4S,5R)-1,2-dimethyl-5-phenyl-4-[(pyridin-4-ylmethyl)carbamoyl]pyrrolidine-2-carboxylic acid
• 别名: (2S*,4S*,5R*)-1,2-dimethyl-5-phenyl-4-{[(pyridin-4-ylmethyl)amino]carbonyl}pyrrolidine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.3566942
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.0294716
• LogD (pH = 7.4): -0.9276399
• Log P: -0.928245
• 摩尔折射率: 97.6156 cm^3
• 极化性: 38.11042 Å^3
• 极化表面积: 82.53 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.06
• LOG S: -3.45
• 极化表面积: 82.53 Å^2
• 可自由旋转的化学键: 5