(2S,4S,5R)-5-(3-chlorophenyl)-1-methyl-4-{[(3-methylpyridin-2-yl)methyl]carbamoyl}pyrrolidine-2-carboxylic acid

• ChemBase编号: 545324
• 分子式: C20H22ClN3O3
• 平均质量: 387.85998
• 单一同位素质量: 387.13496926
• SMILES: N1([C@H]([C@H](C[C@H]1C(=O)O)C(=O)NCc1ncccc1C)c1cc(Cl)ccc1)C
• Canonical SMILES: O=C([C@H]1C[C@H](N([C@H]1c1cccc(c1)Cl)C)C(=O)O)NCc1ncccc1C
• InChI: InChI=1S/C20H22ClN3O3/c1-12-5-4-8-22-16(12)11-23-19(25)15-10-17(20(26)27)24(2)18(15)13-6-3-7-14(21)9-13/h3-9,15,17-18H,10-11H2,1-2H3,(H,23,25)(H,26,27)/t15-,17-,18-/m0/s1
• InChIKey: GIEZSVGAEUZQDQ-SZMVWBNQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.1726087
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.21591584
• LogD (pH = 7.4): -0.16864385
• Log P: -0.1638217
• 摩尔折射率: 102.2261 cm^3
• 极化性: 39.923004 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: 1.57
• LOG S: -4.14
• 极化表面积: 82.53 Å^2
• 可自由旋转的化学键: 5