2-[2-(5-{[(dimethylsulfamoyl)amino]methyl}-6-methyl-1,2,3,4-tetrahydro-2,7-naphthyridin-2-yl)-2-oxoethyl]-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase编号: 321713
• 分子式: C22H25N5O5S
• 平均质量: 471.5294
• 单一同位素质量: 471.15763993
• SMILES: N1(C(=O)c2c(C1=O)cccc2)CC(=O)N1Cc2c(c(CNS(=O)(=O)N(C)C)c(nc2)C)CC1
• Canonical SMILES: O=C(N1CCc2c(C1)cnc(c2CNS(=O)(=O)N(C)C)C)CN1C(=O)c2c(C1=O)cccc2
• InChI: InChI=1S/C22H25N5O5S/c1-14-19(11-24-33(31,32)25(2)3)16-8-9-26(12-15(16)10-23-14)20(28)13-27-21(29)17-6-4-5-7-18(17)22(27)30/h4-7,10,24H,8-9,11-13H2,1-3H3
• InChIKey: NBGJIVKHZNFVDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(5-{[(dimethylsulfamoyl)amino]methyl}-6-methyl-1,2,3,4-tetrahydro-2,7-naphthyridin-2-yl)-2-oxoethyl]-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 2-[2-(5-{[(dimethylsulfamoyl)amino]methyl}-6-methyl-3,4-dihydro-1H-2,7-naphthyridin-2-yl)-2-oxoethyl]isoindole-1,3-dione
• 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)-N,N-dimethylsulfamide

理论计算性质

JChem

• Acid pKa: 10.870162
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.0247322
• LogD (pH = 7.4): -0.85827386
• Log P: -0.8554971
• 摩尔折射率: 122.3548 cm^3
• 极化性: 46.7282 Å^3
• 极化表面积: 119.99 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: 8
• 质子供体: 1
• Log P: 1.27
• LOG S: -4.62
• 极化表面积: 119.99 Å^2
• 可自由旋转的化学键: 4