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

• ChemBase编号: 466459
• 分子式: C19H20ClN3O3
• 平均质量: 373.8334
• 单一同位素质量: 373.1193192
• SMILES: N1([C@H]([C@H](C[C@H]1C(=O)O)C(=O)NCc1ccncc1)c1cc(Cl)ccc1)C
• Canonical SMILES: Clc1cccc(c1)[C@@H]1N(C)[C@@H](C[C@@H]1C(=O)NCc1ccncc1)C(=O)O
• InChI: InChI=1S/C19H20ClN3O3/c1-23-16(19(25)26)10-15(17(23)13-3-2-4-14(20)9-13)18(24)22-11-12-5-7-21-8-6-12/h2-9,15-17H,10-11H2,1H3,(H,22,24)(H,25,26)/t15-,16-,17-/m0/s1
• InChIKey: JKPMRFRSQPABEU-ULQDDVLXSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.2690107
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.8610386
• LogD (pH = 7.4): -0.762216
• Log P: -0.75900894
• 摩尔折射率: 97.7071 cm^3
• 极化性: 38.161266 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: 1.11
• LOG S: -3.64
• 极化表面积: 82.53 Å^2
• 可自由旋转的化学键: 5