1-methyl-6-(3-oxo-2,3-dihydro-1H-indene-1-carbonyl)-3-[4-(trifluoromethoxy)phenyl]-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one

• ChemBase编号: 442797
• 分子式: C26H21F3N2O4
• 平均质量: 482.4511496
• 单一同位素质量: 482.14534182
• SMILES: c12c(n(c(=O)c(c1)c1ccc(OC(F)(F)F)cc1)C)CCN(C(=O)C1c3c(C(=O)C1)cccc3)C2
• Canonical SMILES: O=C(C1CC(=O)c2c1cccc2)N1CCc2c(C1)cc(c(=O)n2C)c1ccc(cc1)OC(F)(F)F
• InChI: InChI=1S/C26H21F3N2O4/c1-30-22-10-11-31(25(34)21-13-23(32)19-5-3-2-4-18(19)21)14-16(22)12-20(24(30)33)15-6-8-17(9-7-15)35-26(27,28)29/h2-9,12,21H,10-11,13-14H2,1H3
• InChIKey: AGSBXSYAXQTNCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-6-(3-oxo-2,3-dihydro-1H-indene-1-carbonyl)-3-[4-(trifluoromethoxy)phenyl]-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one
• IUPAC传统名: 1-methyl-6-(3-oxo-1,2-dihydroindene-1-carbonyl)-3-[4-(trifluoromethoxy)phenyl]-7,8-dihydro-5H-1,6-naphthyridin-2-one
• 别名: 1-methyl-6-[(3-oxo-2,3-dihydro-1H-inden-1-yl)carbonyl]-3-[4-(trifluoromethoxy)phenyl]-5,6,7,8-tetrahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 14.3304615
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.2543142
• LogD (pH = 7.4): 3.2543142
• Log P: 3.2543142
• 摩尔折射率: 119.8079 cm^3
• 极化性: 45.496967 Å^3
• 极化表面积: 66.92 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: 4
• 质子供体: 0
• Log P: 4.75
• LOG S: -5.4
• 极化表面积: 68.61 Å^2
• 可自由旋转的化学键: 3