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

• ChemBase编号: 429081
• 分子式: C25H31N3O3S2
• 平均质量: 485.66194
• 单一同位素质量: 485.18068387
• SMILES: S(=O)(=O)(c1sccc1)NCc1c2c(CN(C(=O)C34CC5CC(C3)CC(C4)C5)CC2)cnc1C
• Canonical SMILES: O=C(C12CC3CC(C2)CC(C1)C3)N1CCc2c(C1)cnc(c2CNS(=O)(=O)c1cccs1)C
• InChI: InChI=1S/C25H31N3O3S2/c1-16-22(14-27-33(30,31)23-3-2-6-32-23)21-4-5-28(15-20(21)13-26-16)24(29)25-10-17-7-18(11-25)9-19(8-17)12-25/h2-3,6,13,17-19,27H,4-5,7-12,14-15H2,1H3
• InChIKey: MTJODURCHVZYES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-(adamantane-1-carbonyl)-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}thiophene-2-sulfonamide
• IUPAC传统名: N-{[7-(adamantane-1-carbonyl)-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl}thiophene-2-sulfonamide
• 别名: N-{[7-(1-adamantylcarbonyl)-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): 3.0293622
• LogD (pH = 7.4): 3.1807122
• Log P: 3.198863
• 摩尔折射率: 128.2936 cm^3
• 极化性: 50.68041 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: 2.71
• LOG S: -4.39
• 极化表面积: 79.37 Å^2
• 可自由旋转的化学键: 4