(2S,4S,5R)-5-(4-chlorophenyl)-1,2-dimethyl-4-[(pyridin-3-ylmethyl)carbamoyl]pyrrolidine-2-carboxylic acid

• ChemBase编号: 689784
• 分子式: C20H22ClN3O3
• 平均质量: 387.85998
• 单一同位素质量: 387.13496926
• SMILES: N1([C@@](C[C@@H]([C@@H]1c1ccc(cc1)Cl)C(=O)NCc1cnccc1)(C(=O)O)C)C
• Canonical SMILES: O=C([C@H]1C[C@@](N([C@H]1c1ccc(cc1)Cl)C)(C)C(=O)O)NCc1cccnc1
• InChI: InChI=1S/C20H22ClN3O3/c1-20(19(26)27)10-16(18(25)23-12-13-4-3-9-22-11-13)17(24(20)2)14-5-7-15(21)8-6-14/h3-9,11,16-17H,10,12H2,1-2H3,(H,23,25)(H,26,27)/t16-,17-,20-/m0/s1
• InChIKey: YXBKRLDVTMVHMF-ZWOKBUDYSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S,5R)-5-(4-chlorophenyl)-1,2-dimethyl-4-[(pyridin-3-ylmethyl)carbamoyl]pyrrolidine-2-carboxylic acid
• IUPAC传统名: (2S,4S,5R)-5-(4-chlorophenyl)-1,2-dimethyl-4-[(pyridin-3-ylmethyl)carbamoyl]pyrrolidine-2-carboxylic acid
• 别名: (2S*,4S*,5R*)-5-(4-chlorophenyl)-1,2-dimethyl-4-{[(pyridin-3-ylmethyl)amino]carbonyl}pyrrolidine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.3096039
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.39254034
• LogD (pH = 7.4): -0.32701623
• Log P: -0.32487786
• 摩尔折射率: 102.4204 cm^3
• 极化性: 39.996067 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: 1.65
• LOG S: -4.21
• 极化表面积: 82.53 Å^2
• 可自由旋转的化学键: 5