5-oxo-1-{[6-(trifluoromethyl)pyridin-3-yl]methyl}pyrrolidine-3-carboxylic acid

• ChemBase编号: 663310
• 分子式: C12H11F3N2O3
• 平均质量: 288.2225496
• 单一同位素质量: 288.07217688
• SMILES: N1(C(=O)CC(C1)C(=O)O)Cc1cnc(C(F)(F)F)cc1
• Canonical SMILES: OC(=O)C1CC(=O)N(C1)Cc1ccc(nc1)C(F)(F)F
• InChI: InChI=1S/C12H11F3N2O3/c13-12(14,15)9-2-1-7(4-16-9)5-17-6-8(11(19)20)3-10(17)18/h1-2,4,8H,3,5-6H2,(H,19,20)
• InChIKey: ZFEHNDHQTOSGQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-oxo-1-{[6-(trifluoromethyl)pyridin-3-yl]methyl}pyrrolidine-3-carboxylic acid
• IUPAC传统名: 5-oxo-1-{[6-(trifluoromethyl)pyridin-3-yl]methyl}pyrrolidine-3-carboxylic acid
• 别名: 5-oxo-1-{[6-(trifluoromethyl)pyridin-3-yl]methyl}pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.5902054
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1161702
• LogD (pH = 7.4): -2.5548234
• Log P: 0.79321826
• 摩尔折射率: 61.2979 cm^3
• 极化性: 22.903912 Å^3
• 极化表面积: 70.5 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.93
• LOG S: -2.09
• 极化表面积: 70.5 Å^2
• 可自由旋转的化学键: 3