1-(2-{1-oxa-7-azaspiro[3.5]nonan-7-yl}-2-oxoethyl)-3-(trifluoromethyl)-1,2-dihydropyridin-2-one

• ChemBase编号: 410820
• 分子式: C15H17F3N2O3
• 平均质量: 330.3022896
• 单一同位素质量: 330.11912707
• SMILES: c1(c(=O)n(CC(=O)N2CCC3(OCC3)CC2)ccc1)C(F)(F)F
• Canonical SMILES: O=C(N1CCC2(CC1)CCO2)Cn1cccc(c1=O)C(F)(F)F
• InChI: InChI=1S/C15H17F3N2O3/c16-15(17,18)11-2-1-6-20(13(11)22)10-12(21)19-7-3-14(4-8-19)5-9-23-14/h1-2,6H,3-5,7-10H2
• InChIKey: FWMPJNJQHYHTJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{1-oxa-7-azaspiro[3.5]nonan-7-yl}-2-oxoethyl)-3-(trifluoromethyl)-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-(2-{1-oxa-7-azaspiro[3.5]nonan-7-yl}-2-oxoethyl)-3-(trifluoromethyl)pyridin-2-one
• 别名: 1-[2-(1-oxa-7-azaspiro[3.5]non-7-yl)-2-oxoethyl]-3-(trifluoromethyl)pyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 16.292702
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.107702024
• LogD (pH = 7.4): -0.10770202
• Log P: -0.10770202
• 摩尔折射率: 77.1933 cm^3
• 极化性: 28.27049 Å^3
• 极化表面积: 49.85 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: 3
• 质子供体: 0
• Log P: 0.78
• LOG S: -2.27
• 极化表面积: 51.54 Å^2
• 可自由旋转的化学键: 3