4,4,4-trifluoro-N-(5-oxo-1-{[2-(trifluoromethyl)phenyl]methyl}pyrrolidin-3-yl)butanamide

• ChemBase编号: 695447
• 分子式: C16H16F6N2O2
• 平均质量: 382.3008592
• 单一同位素质量: 382.11159708
• SMILES: N1(C(=O)CC(C1)NC(=O)CCC(F)(F)F)Cc1c(C(F)(F)F)cccc1
• Canonical SMILES: O=C(NC1CN(C(=O)C1)Cc1ccccc1C(F)(F)F)CCC(F)(F)F
• InChI: InChI=1S/C16H16F6N2O2/c17-15(18,19)6-5-13(25)23-11-7-14(26)24(9-11)8-10-3-1-2-4-12(10)16(20,21)22/h1-4,11H,5-9H2,(H,23,25)
• InChIKey: ZWTODGOEWXAOCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,4,4-trifluoro-N-(5-oxo-1-{[2-(trifluoromethyl)phenyl]methyl}pyrrolidin-3-yl)butanamide
• IUPAC传统名: 4,4,4-trifluoro-N-(5-oxo-1-{[2-(trifluoromethyl)phenyl]methyl}pyrrolidin-3-yl)butanamide
• 别名: 4,4,4-trifluoro-N-{5-oxo-1-[2-(trifluoromethyl)benzyl]-3-pyrrolidinyl}butanamide

理论计算性质

JChem

• Acid pKa: 11.516482
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.3746226
• LogD (pH = 7.4): 2.3745937
• Log P: 2.374623
• 摩尔折射率: 80.0609 cm^3
• 极化性: 29.410454 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.61
• LOG S: -4.01
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5