5,6-dimethyl-3-[2-(trifluoromethyl)pyrrolidine-1-carbonyl]-1,2-dihydropyridin-2-one

• ChemBase编号: 489132
• 分子式: C13H15F3N2O2
• 平均质量: 288.2656096
• 单一同位素质量: 288.10856239
• SMILES: c1(C(=O)N2C(C(F)(F)F)CCC2)c(=O)[nH]c(c(c1)C)C
• Canonical SMILES: O=C(c1cc(C)c([nH]c1=O)C)N1CCCC1C(F)(F)F
• InChI: InChI=1S/C13H15F3N2O2/c1-7-6-9(11(19)17-8(7)2)12(20)18-5-3-4-10(18)13(14,15)16/h6,10H,3-5H2,1-2H3,(H,17,19)
• InChIKey: SJDJJYNVNHCYDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,6-dimethyl-3-[2-(trifluoromethyl)pyrrolidine-1-carbonyl]-1,2-dihydropyridin-2-one
• IUPAC传统名: 5,6-dimethyl-3-[2-(trifluoromethyl)pyrrolidine-1-carbonyl]-1H-pyridin-2-one
• 别名: 5,6-dimethyl-3-{[2-(trifluoromethyl)-1-pyrrolidinyl]carbonyl}-2(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 11.002445
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.1106076
• LogD (pH = 7.4): 1.1105132
• Log P: 1.1106093
• 摩尔折射率: 68.4976 cm^3
• 极化性: 24.578451 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 0.63
• LOG S: -1.84
• 极化表面积: 53.17 Å^2
• 可自由旋转的化学键: 2