2-(2H-1,3-benzodioxol-5-yl)-1-(5-{[(dimethylsulfamoyl)amino]methyl}-6-methyl-1,2,3,4-tetrahydro-2,7-naphthyridin-2-yl)ethan-1-one

• ChemBase编号: 555091
• 分子式: C21H26N4O5S
• 平均质量: 446.51994
• 单一同位素质量: 446.16239095
• SMILES: S(=O)(=O)(NCc1c2c(CN(C(=O)Cc3cc4c(OCO4)cc3)CC2)cnc1C)N(C)C
• Canonical SMILES: O=C(N1CCc2c(C1)cnc(c2CNS(=O)(=O)N(C)C)C)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H26N4O5S/c1-14-18(11-23-31(27,28)24(2)3)17-6-7-25(12-16(17)10-22-14)21(26)9-15-4-5-19-20(8-15)30-13-29-19/h4-5,8,10,23H,6-7,9,11-13H2,1-3H3
• InChIKey: XKVIYQIWJDXYRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2H-1,3-benzodioxol-5-yl)-1-(5-{[(dimethylsulfamoyl)amino]methyl}-6-methyl-1,2,3,4-tetrahydro-2,7-naphthyridin-2-yl)ethan-1-one
• IUPAC传统名: 2-(2H-1,3-benzodioxol-5-yl)-1-(5-{[(dimethylsulfamoyl)amino]methyl}-6-methyl-3,4-dihydro-1H-2,7-naphthyridin-2-yl)ethanone
• 别名: N'-{[7-(1,3-benzodioxol-5-ylacetyl)-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-N,N-dimethylsulfamide

理论计算性质

JChem

• Acid pKa: 10.870188
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.18558837
• LogD (pH = 7.4): -0.01912873
• Log P: -0.016351962
• 摩尔折射率: 115.1912 cm^3
• 极化性: 45.34854 Å^3
• 极化表面积: 101.07 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: 8
• 质子供体: 1
• Log P: 2.79
• LOG S: -4.06
• 极化表面积: 101.07 Å^2
• 可自由旋转的化学键: 4