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

• ChemBase编号: 824231
• 分子式: C17H21ClN2O5
• 平均质量: 368.81204
• 单一同位素质量: 368.11389946
• SMILES: N1([C@H]([C@@H](C(=O)N(CC(=O)O)C)C[C@]1(C(=O)O)C)c1c(Cl)cccc1)C
• Canonical SMILES: OC(=O)CN(C(=O)[C@H]1C[C@@](N([C@H]1c1ccccc1Cl)C)(C)C(=O)O)C
• InChI: InChI=1S/C17H21ClN2O5/c1-17(16(24)25)8-11(15(23)19(2)9-13(21)22)14(20(17)3)10-6-4-5-7-12(10)18/h4-7,11,14H,8-9H2,1-3H3,(H,21,22)(H,24,25)/t11-,14-,17-/m0/s1
• InChIKey: FIQKLWFZWJFEFF-YLVFBTJISA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.3815469
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.7641912
• LogD (pH = 7.4): -4.3611474
• Log P: -1.1885241
• 摩尔折射率: 90.946 cm^3
• 极化性: 35.606743 Å^3
• 极化表面积: 98.15 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: 2
• Log P: 1.42
• LOG S: -5.17
• 极化表面积: 98.15 Å^2
• 可自由旋转的化学键: 5