N-{[5-fluoro-2-(trifluoromethyl)phenyl]methyl}-5-oxo-1-(propan-2-yl)pyrrolidine-3-carboxamide

• ChemBase编号: 720781
• 分子式: C16H18F4N2O2
• 平均质量: 346.3199328
• 单一同位素质量: 346.13044071
• SMILES: N1(C(=O)CC(C1)C(=O)NCc1c(C(F)(F)F)ccc(c1)F)C(C)C
• Canonical SMILES: O=C(C1CC(=O)N(C1)C(C)C)NCc1cc(F)ccc1C(F)(F)F
• InChI: InChI=1S/C16H18F4N2O2/c1-9(2)22-8-11(6-14(22)23)15(24)21-7-10-5-12(17)3-4-13(10)16(18,19)20/h3-5,9,11H,6-8H2,1-2H3,(H,21,24)
• InChIKey: YACKEIKPAHNOAX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.190852
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.9578587
• LogD (pH = 7.4): 1.9578581
• Log P: 1.9578587
• 摩尔折射率: 79.9295 cm^3
• 极化性: 29.555437 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.58
• LOG S: -3.08
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5