N-({7-[2-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)acetyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)propane-1-sulfonamide

• ChemBase编号: 404229
• 分子式: C23H26N4O5S
• 平均质量: 470.54134
• 单一同位素质量: 470.16239095
• SMILES: N1(C(=O)c2c(C1=O)cccc2)CC(=O)N1Cc2c(c(CNS(=O)(=O)CCC)c(nc2)C)CC1
• Canonical SMILES: CCCS(=O)(=O)NCc1c(C)ncc2c1CCN(C2)C(=O)CN1C(=O)c2c(C1=O)cccc2
• InChI: InChI=1S/C23H26N4O5S/c1-3-10-33(31,32)25-12-20-15(2)24-11-16-13-26(9-8-17(16)20)21(28)14-27-22(29)18-6-4-5-7-19(18)23(27)30/h4-7,11,25H,3,8-10,12-14H2,1-2H3
• InChIKey: PLXLPEXUTZKCSI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.53986
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.015411558
• LogD (pH = 7.4): 0.18179417
• Log P: 0.18472472
• 摩尔折射率: 123.1831 cm^3
• 极化性: 47.029068 Å^3
• 极化表面积: 116.75 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.09
• LOG S: -4.42
• 极化表面积: 116.75 Å^2
• 可自由旋转的化学键: 4