1-{[1-(propan-2-yl)pyrrolidin-3-yl]methyl}-3-(trifluoromethyl)-1,2-dihydropyridin-2-one

• ChemBase编号: 521111
• 分子式: C14H19F3N2O
• 平均质量: 288.3086696
• 单一同位素质量: 288.1449479
• SMILES: c1(c(=O)n(CC2CN(CC2)C(C)C)ccc1)C(F)(F)F
• Canonical SMILES: CC(N1CCC(C1)Cn1cccc(c1=O)C(F)(F)F)C
• InChI: InChI=1S/C14H19F3N2O/c1-10(2)18-7-5-11(8-18)9-19-6-3-4-12(13(19)20)14(15,16)17/h3-4,6,10-11H,5,7-9H2,1-2H3
• InChIKey: MZBDYGIPUSJTAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[1-(propan-2-yl)pyrrolidin-3-yl]methyl}-3-(trifluoromethyl)-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-[(1-isopropylpyrrolidin-3-yl)methyl]-3-(trifluoromethyl)pyridin-2-one
• 别名: 1-[(1-isopropylpyrrolidin-3-yl)methyl]-3-(trifluoromethyl)pyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -1.5379752
• LogD (pH = 7.4): -0.2888413
• Log P: 1.8582934
• 摩尔折射率: 72.9683 cm^3
• 极化性: 26.56959 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.32
• LOG S: -3.28
• 极化表面积: 25.24 Å^2
• 可自由旋转的化学键: 4