6-(2H-1,3-benzodioxole-5-carbonyl)-3-(4-fluoro-3-methylphenyl)-1-(pyridin-3-ylmethyl)-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one

• ChemBase编号: 721946
• 分子式: C29H24FN3O4
• 平均质量: 497.5169632
• 单一同位素质量: 497.17508448
• SMILES: n1(c(=O)c(cc2c1CCN(C(=O)c1cc3c(OCO3)cc1)C2)c1cc(c(cc1)F)C)Cc1cnccc1
• Canonical SMILES: O=C(c1ccc2c(c1)OCO2)N1CCc2c(C1)cc(c(=O)n2Cc1cccnc1)c1ccc(c(c1)C)F
• InChI: InChI=1S/C29H24FN3O4/c1-18-11-20(4-6-24(18)30)23-12-22-16-32(28(34)21-5-7-26-27(13-21)37-17-36-26)10-8-25(22)33(29(23)35)15-19-3-2-9-31-14-19/h2-7,9,11-14H,8,10,15-17H2,1H3
• InChIKey: FXRFJOIXCWQPHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2H-1,3-benzodioxole-5-carbonyl)-3-(4-fluoro-3-methylphenyl)-1-(pyridin-3-ylmethyl)-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one
• IUPAC传统名: 6-(2H-1,3-benzodioxole-5-carbonyl)-3-(4-fluoro-3-methylphenyl)-1-(pyridin-3-ylmethyl)-7,8-dihydro-5H-1,6-naphthyridin-2-one
• 别名: 6-(1,3-benzodioxol-5-ylcarbonyl)-3-(4-fluoro-3-methylphenyl)-1-(3-pyridinylmethyl)-5,6,7,8-tetrahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.1090183
• LogD (pH = 7.4): 3.179885
• Log P: 3.1808882
• 摩尔折射率: 137.5664 cm^3
• 极化性: 51.261013 Å^3
• 极化表面积: 71.97 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: 5
• 质子供体: 0
• Log P: 3.69
• LOG S: -5.31
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 4