(2S,4S,5R)-5-(4-chlorophenyl)-4-(cyclopropylcarbamoyl)-1,2-dimethylpyrrolidine-2-carboxylic acid

• ChemBase编号: 684191
• 分子式: C17H21ClN2O3
• 平均质量: 336.81324
• 单一同位素质量: 336.12407022
• SMILES: N1([C@@](C[C@@H]([C@@H]1c1ccc(cc1)Cl)C(=O)NC1CC1)(C(=O)O)C)C
• Canonical SMILES: CN1[C@@H](c2ccc(cc2)Cl)[C@H](C[C@@]1(C)C(=O)O)C(=O)NC1CC1
• InChI: InChI=1S/C17H21ClN2O3/c1-17(16(22)23)9-13(15(21)19-12-7-8-12)14(20(17)2)10-3-5-11(18)6-4-10/h3-6,12-14H,7-9H2,1-2H3,(H,19,21)(H,22,23)/t13-,14-,17-/m0/s1
• InChIKey: FRPMBKTXAJYFKO-ZQIUZPCESA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S,5R)-5-(4-chlorophenyl)-4-(cyclopropylcarbamoyl)-1,2-dimethylpyrrolidine-2-carboxylic acid
• IUPAC传统名: (2S,4S,5R)-5-(4-chlorophenyl)-4-(cyclopropylcarbamoyl)-1,2-dimethylpyrrolidine-2-carboxylic acid
• 别名: (2S*,4S*,5R*)-5-(4-chlorophenyl)-4-[(cyclopropylamino)carbonyl]-1,2-dimethylpyrrolidine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.5179653
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.3609642
• LogD (pH = 7.4): -0.36754885
• Log P: -0.36098722
• 摩尔折射率: 87.1759 cm^3
• 极化性: 34.27364 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.72
• LOG S: -5.2
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 4