(2S,4S,5R)-4-[(2-hydroxyethyl)carbamoyl]-1,2-dimethyl-5-(2-methylphenyl)pyrrolidine-2-carboxylic acid

• ChemBase编号: 733731
• 分子式: C17H24N2O4
• 平均质量: 320.38346
• 单一同位素质量: 320.17360726
• SMILES: N1([C@H]([C@H](C[C@]1(C(=O)O)C)C(=O)NCCO)c1c(C)cccc1)C
• Canonical SMILES: OCCNC(=O)[C@H]1C[C@@](N([C@H]1c1ccccc1C)C)(C)C(=O)O
• InChI: InChI=1S/C17H24N2O4/c1-11-6-4-5-7-12(11)14-13(15(21)18-8-9-20)10-17(2,16(22)23)19(14)3/h4-7,13-14,20H,8-10H2,1-3H3,(H,18,21)(H,22,23)/t13-,14-,17-/m0/s1
• InChIKey: QIFGSBFXWDUSEG-ZQIUZPCESA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S,5R)-4-[(2-hydroxyethyl)carbamoyl]-1,2-dimethyl-5-(2-methylphenyl)pyrrolidine-2-carboxylic acid
• IUPAC传统名: (2S,4S,5R)-4-[(2-hydroxyethyl)carbamoyl]-1,2-dimethyl-5-(2-methylphenyl)pyrrolidine-2-carboxylic acid
• 别名: (2S*,4S*,5R*)-4-{[(2-hydroxyethyl)amino]carbonyl}-1,2-dimethyl-5-(2-methylphenyl)pyrrolidine-2-carboxylic acid

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 3
• Log P: 0.65
• LOG S: -4.16
• 极化表面积: 89.87 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 1.6609725
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.609138
• LogD (pH = 7.4): -1.6094309
• Log P: -1.6091118
• 摩尔折射率: 86.4934 cm^3
• 极化性: 33.665474 Å^3
• 极化表面积: 89.87 Å^2
• 可自由旋转的化学键: 5