1-tert-butyl-N-{[5-fluoro-2-(trifluoromethyl)phenyl]methyl}-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 573616
• 分子式: C17H20F4N2O2
• 平均质量: 360.3465128
• 单一同位素质量: 360.14609077
• SMILES: N1(C(=O)CC(C1)C(=O)NCc1c(C(F)(F)F)ccc(c1)F)C(C)(C)C
• Canonical SMILES: O=C(C1CC(=O)N(C1)C(C)(C)C)NCc1cc(F)ccc1C(F)(F)F
• InChI: InChI=1S/C17H20F4N2O2/c1-16(2,3)23-9-11(7-14(23)24)15(25)22-8-10-6-12(18)4-5-13(10)17(19,20)21/h4-6,11H,7-9H2,1-3H3,(H,22,25)
• InChIKey: LQCJRXQRJJKXIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-tert-butyl-N-{[5-fluoro-2-(trifluoromethyl)phenyl]methyl}-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: 1-tert-butyl-N-{[5-fluoro-2-(trifluoromethyl)phenyl]methyl}-5-oxopyrrolidine-3-carboxamide
• 别名: 1-tert-butyl-N-[5-fluoro-2-(trifluoromethyl)benzyl]-5-oxo-3-pyrrolidinecarboxamide

理论计算性质

Provided by Chembridge

• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 2
• 质子供体: 1
• Log P: 1.93
• LOG S: -3.48

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 13.279405
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.2384353
• LogD (pH = 7.4): 2.2384348
• Log P: 2.2384353
• 摩尔折射率: 84.5677 cm^3
• 极化性: 31.359062 Å^3
• 极化表面积: 49.41 Å^2