N-({3-methyl-7-[2-(phenylsulfanyl)acetyl]-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-1-phenylmethanesulfonamide

• ChemBase编号: 630746
• 分子式: C25H27N3O3S2
• 平均质量: 481.63018
• 单一同位素质量: 481.14938374
• SMILES: S(=O)(=O)(NCc1c2c(CN(C(=O)CSc3ccccc3)CC2)cnc1C)Cc1ccccc1
• Canonical SMILES: O=C(N1CCc2c(C1)cnc(c2CNS(=O)(=O)Cc1ccccc1)C)CSc1ccccc1
• InChI: InChI=1S/C25H27N3O3S2/c1-19-24(15-27-33(30,31)18-20-8-4-2-5-9-20)23-12-13-28(16-21(23)14-26-19)25(29)17-32-22-10-6-3-7-11-22/h2-11,14,27H,12-13,15-18H2,1H3
• InChIKey: OCQRQLCTCZOOOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({3-methyl-7-[2-(phenylsulfanyl)acetyl]-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-1-phenylmethanesulfonamide
• IUPAC传统名: N-({3-methyl-7-[2-(phenylsulfanyl)acetyl]-6,8-dihydro-5H-2,7-naphthyridin-4-yl}methyl)-1-phenylmethanesulfonamide
• 别名: N-({3-methyl-7-[(phenylthio)acetyl]-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-1-phenylmethanesulfonamide

理论计算性质

JChem

• 极化表面积: 79.37 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 10.078623
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2335696
• LogD (pH = 7.4): 2.3994288
• Log P: 2.4028974
• 摩尔折射率: 133.2761 cm^3
• 极化性: 52.09494 Å^3

Provided by Chembridge

• 极化表面积: 79.37 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 1
• Log P: 2.56
• LOG S: -5.47