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

• ChemBase编号: 369483
• 分子式: C23H31N3O3S
• 平均质量: 429.57554
• 单一同位素质量: 429.20861287
• SMILES: S(=O)(=O)(NCc1c2c(CN(C(=O)CCCc3ccccc3)CC2)cnc1C)CCC
• Canonical SMILES: CCCS(=O)(=O)NCc1c(C)ncc2c1CCN(C2)C(=O)CCCc1ccccc1
• InChI: InChI=1S/C23H31N3O3S/c1-3-14-30(28,29)25-16-22-18(2)24-15-20-17-26(13-12-21(20)22)23(27)11-7-10-19-8-5-4-6-9-19/h4-6,8-9,15,25H,3,7,10-14,16-17H2,1-2H3
• InChIKey: XPUMDTWBLVXBFZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.539872
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1204588
• LogD (pH = 7.4): 2.286843
• Log P: 2.2897737
• 摩尔折射率: 119.4546 cm^3
• 极化性: 46.825478 Å^3
• 极化表面积: 79.37 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.79
• LOG S: -5.11
• 极化表面积: 79.37 Å^2
• 可自由旋转的化学键: 6