N-{[7-(2H-1,3-benzodioxole-5-carbonyl)-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}propane-1-sulfonamide

• ChemBase编号: 326351
• 分子式: C21H25N3O5S
• 平均质量: 431.5053
• 单一同位素质量: 431.15149192
• SMILES: S(=O)(=O)(NCc1c2c(CN(C(=O)c3cc4c(OCO4)cc3)CC2)cnc1C)CCC
• Canonical SMILES: CCCS(=O)(=O)NCc1c(C)ncc2c1CCN(C2)C(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H25N3O5S/c1-3-8-30(26,27)23-11-18-14(2)22-10-16-12-24(7-6-17(16)18)21(25)15-4-5-19-20(9-15)29-13-28-19/h4-5,9-10,23H,3,6-8,11-13H2,1-2H3
• InChIKey: FDXGTCGJVJSAFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-(2H-1,3-benzodioxole-5-carbonyl)-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}propane-1-sulfonamide
• IUPAC传统名: N-{[7-(2H-1,3-benzodioxole-5-carbonyl)-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl}propane-1-sulfonamide
• 别名: N-{[7-(1,3-benzodioxol-5-ylcarbonyl)-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-1-propanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.539859
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.87441385
• LogD (pH = 7.4): 1.0407743
• Log P: 1.0437045
• 摩尔折射率: 111.9681 cm^3
• 极化性: 43.61062 Å^3
• 极化表面积: 97.83 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.56
• LOG S: -3.87
• 极化表面积: 97.83 Å^2
• 可自由旋转的化学键: 3