N-{[7-(3,3-dimethylbutanoyl)-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}thiophene-2-sulfonamide

• ChemBase编号: 368076
• 分子式: C20H27N3O3S2
• 平均质量: 421.57668
• 单一同位素质量: 421.14938374
• SMILES: S(=O)(=O)(c1sccc1)NCc1c2c(CN(C(=O)CC(C)(C)C)CC2)cnc1C
• Canonical SMILES: O=C(N1CCc2c(C1)cnc(c2CNS(=O)(=O)c1cccs1)C)CC(C)(C)C
• InChI: InChI=1S/C20H27N3O3S2/c1-14-17(12-22-28(25,26)19-6-5-9-27-19)16-7-8-23(13-15(16)11-21-14)18(24)10-20(2,3)4/h5-6,9,11,22H,7-8,10,12-13H2,1-4H3
• InChIKey: RUNLWSAWIIZGOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-(3,3-dimethylbutanoyl)-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}thiophene-2-sulfonamide
• IUPAC传统名: N-{[7-(3,3-dimethylbutanoyl)-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl}thiophene-2-sulfonamide
• 别名: N-{[7-(3,3-dimethylbutanoyl)-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-2-thiophenesulfonamide

理论计算性质

JChem

• Acid pKa: 8.7849865
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1584258
• LogD (pH = 7.4): 2.3097613
• Log P: 2.3279119
• 摩尔折射率: 110.8006 cm^3
• 极化性: 43.662895 Å^3
• 极化表面积: 79.37 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: 5
• 质子供体: 1
• Log P: 1.91
• LOG S: -4.73
• 极化表面积: 79.37 Å^2
• 可自由旋转的化学键: 5