N-{[7-(cyclohex-1-ene-1-carbonyl)-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}thiophene-3-sulfonamide

• ChemBase编号: 583370
• 分子式: C21H25N3O3S2
• 平均质量: 431.5715
• 单一同位素质量: 431.13373368
• SMILES: S(=O)(=O)(c1ccsc1)NCc1c2c(CN(C(=O)C3=CCCCC3)CC2)cnc1C
• Canonical SMILES: O=C(N1CCc2c(C1)cnc(c2CNS(=O)(=O)c1cscc1)C)C1=CCCCC1
• InChI: InChI=1S/C21H25N3O3S2/c1-15-20(12-23-29(26,27)18-8-10-28-14-18)19-7-9-24(13-17(19)11-22-15)21(25)16-5-3-2-4-6-16/h5,8,10-11,14,23H,2-4,6-7,9,12-13H2,1H3
• InChIKey: ZXHFPXFXEFCWGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-(cyclohex-1-ene-1-carbonyl)-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}thiophene-3-sulfonamide
• IUPAC传统名: N-{[7-(cyclohex-1-ene-1-carbonyl)-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl}thiophene-3-sulfonamide
• 别名: N-{[7-(1-cyclohexen-1-ylcarbonyl)-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-3-thiophenesulfonamide

理论计算性质

JChem

• Acid pKa: 9.54272
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2243357
• LogD (pH = 7.4): 2.3882325
• Log P: 2.393635
• 摩尔折射率: 115.4672 cm^3
• 极化性: 44.524784 Å^3
• 极化表面积: 79.37 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: 1
• Log P: 2.3
• LOG S: -5.27
• 极化表面积: 79.37 Å^2
• 可自由旋转的化学键: 4