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

• ChemBase编号: 523965
• 分子式: C20H28N2O4
• 平均质量: 360.44732
• 单一同位素质量: 360.20490739
• SMILES: N1([C@@](C[C@@H]([C@@H]1c1ccc(cc1)OC)C(=O)NCC1CC1)(C(=O)O)CC)C
• Canonical SMILES: CC[C@]1(C[C@@H]([C@@H](N1C)c1ccc(cc1)OC)C(=O)NCC1CC1)C(=O)O
• InChI: InChI=1S/C20H28N2O4/c1-4-20(19(24)25)11-16(18(23)21-12-13-5-6-13)17(22(20)2)14-7-9-15(26-3)10-8-14/h7-10,13,16-17H,4-6,11-12H2,1-3H3,(H,21,23)(H,24,25)/t16-,17-,20-/m0/s1
• InChIKey: HPSYABBRSMYTKY-ZWOKBUDYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.4174035
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.28697956
• LogD (pH = 7.4): -0.2876921
• Log P: -0.28697962
• 摩尔折射率: 98.0891 cm^3
• 极化性: 38.58363 Å^3
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.1
• LOG S: -5.69
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 7