N-(5-oxo-1-{[2-(trifluoromethyl)phenyl]methyl}pyrrolidin-3-yl)cyclopropanecarboxamide

• ChemBase编号: 572033
• 分子式: C16H17F3N2O2
• 平均质量: 326.3135896
• 单一同位素质量: 326.12421245
• SMILES: N1(C(=O)CC(NC(=O)C2CC2)C1)Cc1c(C(F)(F)F)cccc1
• Canonical SMILES: O=C(C1CC1)NC1CC(=O)N(C1)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C16H17F3N2O2/c17-16(18,19)13-4-2-1-3-11(13)8-21-9-12(7-14(21)22)20-15(23)10-5-6-10/h1-4,10,12H,5-9H2,(H,20,23)
• InChIKey: AUOYFBJHNCPAQY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.781544
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.8191532
• LogD (pH = 7.4): 1.8191531
• Log P: 1.8191532
• 摩尔折射率: 77.4489 cm^3
• 极化性: 29.029615 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: 2.5
• LOG S: -2.96
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4