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

• ChemBase编号: 539664
• 分子式: C17H23FN2O4
• 平均质量: 338.3739232
• 单一同位素质量: 338.16418545
• SMILES: N1([C@@](C[C@@H]([C@@H]1c1ccc(cc1)F)C(=O)NCCO)(C(=O)O)CC)C
• Canonical SMILES: OCCNC(=O)[C@H]1C[C@@](N([C@H]1c1ccc(cc1)F)C)(CC)C(=O)O
• InChI: InChI=1S/C17H23FN2O4/c1-3-17(16(23)24)10-13(15(22)19-8-9-21)14(20(17)2)11-4-6-12(18)7-5-11/h4-7,13-14,21H,3,8-10H2,1-2H3,(H,19,22)(H,23,24)/t13-,14-,17-/m0/s1
• InChIKey: QFIOANUEYAKPJR-ZQIUZPCESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.5274384
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.4569517
• LogD (pH = 7.4): -1.4585536
• Log P: -1.4569708
• 摩尔折射率: 86.1926 cm^3
• 极化性: 33.464825 Å^3
• 极化表面积: 89.87 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.77
• LOG S: -4.39
• 极化表面积: 89.87 Å^2
• 可自由旋转的化学键: 6