(2S,4S,5R)-4-[(1-carboxy-1-methylethyl)carbamoyl]-5-(3-chlorophenyl)-1-methylpyrrolidine-2-carboxylic acid

• ChemBase编号: 752131
• 分子式: C17H21ClN2O5
• 平均质量: 368.81204
• 单一同位素质量: 368.11389946
• SMILES: [C@H]1([C@@H](N([C@@H](C1)C(=O)O)C)c1cc(Cl)ccc1)C(=O)NC(C(=O)O)(C)C
• Canonical SMILES: O=C([C@H]1C[C@H](N([C@H]1c1cccc(c1)Cl)C)C(=O)O)NC(C(=O)O)(C)C
• InChI: InChI=1S/C17H21ClN2O5/c1-17(2,16(24)25)19-14(21)11-8-12(15(22)23)20(3)13(11)9-5-4-6-10(18)7-9/h4-7,11-13H,8H2,1-3H3,(H,19,21)(H,22,23)(H,24,25)/t11-,12-,13-/m0/s1
• InChIKey: YHYUTVSUYTYTOA-AVGNSLFASA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.4128687
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.5016503
• LogD (pH = 7.4): -4.06164
• Log P: -0.85339934
• 摩尔折射率: 90.5432 cm^3
• 极化性: 35.602573 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: 1.15
• LOG S: -4.94
• 极化表面积: 106.94 Å^2
• 可自由旋转的化学键: 5