(3S,4R)-4-(4-fluorophenyl)-1-(6-oxo-1,6-dihydropyridine-3-carbonyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 381800
• 分子式: C17H15FN2O4
• 平均质量: 330.3104032
• 单一同位素质量: 330.10158519
• SMILES: N1(C(=O)c2c[nH]c(=O)cc2)C[C@H]([C@@H](C1)c1ccc(cc1)F)C(=O)O
• Canonical SMILES: Fc1ccc(cc1)[C@@H]1CN(C[C@H]1C(=O)O)C(=O)c1ccc(=O)[nH]c1
• InChI: InChI=1S/C17H15FN2O4/c18-12-4-1-10(2-5-12)13-8-20(9-14(13)17(23)24)16(22)11-3-6-15(21)19-7-11/h1-7,13-14H,8-9H2,(H,19,21)(H,23,24)/t13-,14+/m0/s1
• InChIKey: RPCSOYLIYAORJB-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-(4-fluorophenyl)-1-(6-oxo-1,6-dihydropyridine-3-carbonyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-4-(4-fluorophenyl)-1-(6-oxo-1H-pyridine-3-carbonyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-4-(4-fluorophenyl)-1-[(6-oxo-1,6-dihydropyridin-3-yl)carbonyl]pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.133268
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.86379737
• LogD (pH = 7.4): -2.5597384
• Log P: 0.51825345
• 摩尔折射率: 84.07 cm^3
• 极化性: 31.350756 Å^3
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.07
• LOG S: -2.98
• 极化表面积: 90.47 Å^2
• 可自由旋转的化学键: 3