(2S,4S,5R)-2-ethyl-4-[(3-hydroxy-2,2-dimethylpropyl)carbamoyl]-5-(4-methoxyphenyl)-1-methylpyrrolidine-2-carboxylic acid

• ChemBase编号: 793306
• 分子式: C21H32N2O5
• 平均质量: 392.48918
• 单一同位素质量: 392.23112213
• SMILES: N1([C@@](C[C@@H]([C@@H]1c1ccc(cc1)OC)C(=O)NCC(CO)(C)C)(C(=O)O)CC)C
• Canonical SMILES: OCC(CNC(=O)[C@H]1C[C@@](N([C@H]1c1ccc(cc1)OC)C)(CC)C(=O)O)(C)C
• InChI: InChI=1S/C21H32N2O5/c1-6-21(19(26)27)11-16(18(25)22-12-20(2,3)13-24)17(23(21)4)14-7-9-15(28-5)10-8-14/h7-10,16-17,24H,6,11-13H2,1-5H3,(H,22,25)(H,26,27)/t16-,17-,21-/m0/s1
• InChIKey: SNPADMCVKBMXIA-FIKGOQFSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.42136
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.7260231
• LogD (pH = 7.4): -0.7267354
• Log P: -0.72602296
• 摩尔折射率: 106.0641 cm^3
• 极化性: 41.78323 Å^3
• 极化表面积: 99.1 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 1.63
• LOG S: -5.52
• 极化表面积: 99.1 Å^2
• 可自由旋转的化学键: 8