6-methyl-1-[1-oxo-1-(pyrrolidin-1-yl)propan-2-yl]-4-(trifluoromethyl)-1,2-dihydropyridin-2-one

• ChemBase编号: 845475
• 分子式: C14H17F3N2O2
• 平均质量: 302.2921896
• 单一同位素质量: 302.12421245
• SMILES: n1(c(=O)cc(C(F)(F)F)cc1C)C(C(=O)N1CCCC1)C
• Canonical SMILES: O=C(C(n1c(C)cc(cc1=O)C(F)(F)F)C)N1CCCC1
• InChI: InChI=1S/C14H17F3N2O2/c1-9-7-11(14(15,16)17)8-12(20)19(9)10(2)13(21)18-5-3-4-6-18/h7-8,10H,3-6H2,1-2H3
• InChIKey: IENDLVIGPOMCDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-1-[1-oxo-1-(pyrrolidin-1-yl)propan-2-yl]-4-(trifluoromethyl)-1,2-dihydropyridin-2-one
• IUPAC传统名: 6-methyl-1-[1-oxo-1-(pyrrolidin-1-yl)propan-2-yl]-4-(trifluoromethyl)pyridin-2-one
• 别名: 6-methyl-1-(1-methyl-2-oxo-2-pyrrolidin-1-ylethyl)-4-(trifluoromethyl)pyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 17.440876
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.1433536
• LogD (pH = 7.4): 1.1433536
• Log P: 1.1433536
• 摩尔折射率: 73.7107 cm^3
• 极化性: 26.382761 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.2
• LOG S: -3.28
• 极化表面积: 42.31 Å^2
• 可自由旋转的化学键: 3