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

• ChemBase编号: 829429
• 分子式: C17H19F3N2O3
• 平均质量: 356.3395696
• 单一同位素质量: 356.13477714
• SMILES: N1(C(=O)CC(NC(=O)C(=O)CCC)C1)Cc1c(C(F)(F)F)cccc1
• Canonical SMILES: CCCC(=O)C(=O)NC1CC(=O)N(C1)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C17H19F3N2O3/c1-2-5-14(23)16(25)21-12-8-15(24)22(10-12)9-11-6-3-4-7-13(11)17(18,19)20/h3-4,6-7,12H,2,5,8-10H2,1H3,(H,21,25)
• InChIKey: FAIBUKGXRKNPRQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.874116
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4736795
• LogD (pH = 7.4): 2.473552
• Log P: 2.4736812
• 摩尔折射率: 84.6236 cm^3
• 极化性: 31.705849 Å^3
• 极化表面积: 66.48 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: 3
• 质子供体: 1
• Log P: 1.45
• LOG S: -3.04
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 7