1-[3-oxo-3-(pyrrolidin-1-yl)propyl]-3-(trifluoromethyl)-1,2-dihydropyridin-2-one

• ChemBase编号: 539035
• 分子式: C13H15F3N2O2
• 平均质量: 288.2656096
• 单一同位素质量: 288.10856239
• SMILES: c1(c(=O)n(CCC(=O)N2CCCC2)ccc1)C(F)(F)F
• Canonical SMILES: O=C(N1CCCC1)CCn1cccc(c1=O)C(F)(F)F
• InChI: InChI=1S/C13H15F3N2O2/c14-13(15,16)10-4-3-8-18(12(10)20)9-5-11(19)17-6-1-2-7-17/h3-4,8H,1-2,5-7,9H2
• InChIKey: OHGGWZAOLTVSBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-oxo-3-(pyrrolidin-1-yl)propyl]-3-(trifluoromethyl)-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-[3-oxo-3-(pyrrolidin-1-yl)propyl]-3-(trifluoromethyl)pyridin-2-one
• 别名: 1-(3-oxo-3-pyrrolidin-1-ylpropyl)-3-(trifluoromethyl)pyridin-2(1H)-one

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 2
• 质子供体: 0
• Log P: 1.3
• LOG S: -2.41
• 极化表面积: 42.31 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.7617185
• LogD (pH = 7.4): 0.7617186
• Log P: 0.7617186
• 摩尔折射率: 68.1722 cm^3
• 极化性: 24.579298 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4