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

• ChemBase编号: 591405
• 分子式: C16H19F3N2O2
• 平均质量: 328.3294696
• 单一同位素质量: 328.13986252
• SMILES: N1(C(=O)CC(C1)NC(=O)CCC)Cc1c(C(F)(F)F)cccc1
• Canonical SMILES: CCCC(=O)NC1CC(=O)N(C1)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C16H19F3N2O2/c1-2-5-14(22)20-12-8-15(23)21(10-12)9-11-6-3-4-7-13(11)16(17,18)19/h3-4,6-7,12H,2,5,8-10H2,1H3,(H,20,22)
• InChIKey: YJNCTBGMHTYUFY-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)butanamide
• IUPAC传统名: N-(5-oxo-1-{[2-(trifluoromethyl)phenyl]methyl}pyrrolidin-3-yl)butanamide
• 别名: N-{5-oxo-1-[2-(trifluoromethyl)benzyl]-3-pyrrolidinyl}butanamide

理论计算性质

JChem

• Acid pKa: 13.932311
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.1844614
• LogD (pH = 7.4): 2.1844614
• Log P: 2.1844616
• 摩尔折射率: 79.2776 cm^3
• 极化性: 29.727207 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.2
• LOG S: -3.08
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 3