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

• ChemBase编号: 760158
• 分子式: C19H26N2O6
• 平均质量: 378.41954
• 单一同位素质量: 378.17908656
• SMILES: N1([C@@](C[C@@H]([C@@H]1c1ccc(cc1)OC)C(=O)NCCC(=O)O)(C(=O)O)CC)C
• Canonical SMILES: CC[C@]1(C[C@@H]([C@@H](N1C)c1ccc(cc1)OC)C(=O)NCCC(=O)O)C(=O)O
• InChI: InChI=1S/C19H26N2O6/c1-4-19(18(25)26)11-14(17(24)20-10-9-15(22)23)16(21(19)2)12-5-7-13(27-3)8-6-12/h5-8,14,16H,4,9-11H2,1-3H3,(H,20,24)(H,22,23)(H,25,26)/t14-,16-,19-/m0/s1
• InChIKey: JRQLLBKZGLJSQA-QOKNQOGYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.1711103
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -2.7383883
• LogD (pH = 7.4): -4.433614
• Log P: -1.3885654
• 摩尔折射率: 96.9311 cm^3
• 极化性: 38.052414 Å^3
• 极化表面积: 116.17 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: 7
• 质子供体: 3
• Log P: 1.01
• LOG S: -4.89
• 极化表面积: 116.17 Å^2
• 可自由旋转的化学键: 8