1-(2-oxo-2-{6-oxo-1H,2H,3H,4H,6H,10bH-pyrimido[2,1-a]isoindol-1-yl}ethyl)-3-(trifluoromethyl)-1,2-dihydropyridin-2-one

• ChemBase编号: 603889
• 分子式: C19H16F3N3O3
• 平均质量: 391.3438496
• 单一同位素质量: 391.11437605
• SMILES: N12C(N(C(=O)Cn3c(=O)c(C(F)(F)F)ccc3)CCC2)c2c(C1=O)cccc2
• Canonical SMILES: O=C(N1CCCN2C1c1ccccc1C2=O)Cn1cccc(c1=O)C(F)(F)F
• InChI: InChI=1S/C19H16F3N3O3/c20-19(21,22)14-7-3-8-23(18(14)28)11-15(26)24-9-4-10-25-16(24)12-5-1-2-6-13(12)17(25)27/h1-3,5-8,16H,4,9-11H2
• InChIKey: WGQJAKMWTANXBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-oxo-2-{6-oxo-1H,2H,3H,4H,6H,10bH-pyrimido[2,1-a]isoindol-1-yl}ethyl)-3-(trifluoromethyl)-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-(2-oxo-2-{6-oxo-2H,3H,4H,10bH-pyrimido[2,1-a]isoindol-1-yl}ethyl)-3-(trifluoromethyl)pyridin-2-one
• 别名: 1-{[2-oxo-3-(trifluoromethyl)pyridin-1(2H)-yl]acetyl}-1,3,4,10b-tetrahydropyrimido[2,1-a]isoindol-6(2H)-one

理论计算性质

JChem

• Acid pKa: 15.587497
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1841618
• LogD (pH = 7.4): 1.1841618
• Log P: 1.1841618
• 摩尔折射率: 95.0812 cm^3
• 极化性: 34.41102 Å^3
• 极化表面积: 60.93 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: 0.93
• LOG S: -2.85
• 极化表面积: 62.62 Å^2
• 可自由旋转的化学键: 3