(2S,4S,5R)-4-[(carboxymethyl)carbamoyl]-5-(4-chlorophenyl)-1,2-dimethylpyrrolidine-2-carboxylic acid

• ChemBase编号: 726936
• 分子式: C16H19ClN2O5
• 平均质量: 354.78546
• 单一同位素质量: 354.0982494
• SMILES: N1([C@@](C[C@@H]([C@@H]1c1ccc(cc1)Cl)C(=O)NCC(=O)O)(C(=O)O)C)C
• Canonical SMILES: OC(=O)CNC(=O)[C@H]1C[C@@](N([C@H]1c1ccc(cc1)Cl)C)(C)C(=O)O
• InChI: InChI=1S/C16H19ClN2O5/c1-16(15(23)24)7-11(14(22)18-8-12(20)21)13(19(16)2)9-3-5-10(17)6-4-9/h3-6,11,13H,7-8H2,1-2H3,(H,18,22)(H,20,21)(H,23,24)/t11-,13-,16-/m0/s1
• InChIKey: AQWOJKROZCHIKO-RBOXIYTFSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S,5R)-4-[(carboxymethyl)carbamoyl]-5-(4-chlorophenyl)-1,2-dimethylpyrrolidine-2-carboxylic acid
• IUPAC传统名: (2S,4S,5R)-4-(carboxymethylcarbamoyl)-5-(4-chlorophenyl)-1,2-dimethylpyrrolidine-2-carboxylic acid
• 别名: (2S*,4S*,5R*)-4-{[(carboxymethyl)amino]carbonyl}-5-(4-chlorophenyl)-1,2-dimethylpyrrolidine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.3098186
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -3.085441
• LogD (pH = 7.4): -4.6329184
• Log P: -1.4242675
• 摩尔折射率: 86.0493 cm^3
• 极化性: 33.77757 Å^3
• 极化表面积: 106.94 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: 6
• 质子供体: 3
• Log P: 0.99
• LOG S: -4.7
• 极化表面积: 106.94 Å^2
• 可自由旋转的化学键: 5