methyl 6-[4-(1H-indol-3-yl)butan-2-yl]-2-(methylsulfamoyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate

• ChemBase编号: 669391
• 分子式: C22H27N3O4S2
• 平均质量: 461.59748
• 单一同位素质量: 461.14429836
• SMILES: c1(c(c2c(s1)CN(CC2)C(CCc1c[nH]c2c1cccc2)C)C(=O)OC)S(=O)(=O)NC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)NC)C(CCc1c[nH]c2c1cccc2)C
• InChI: InChI=1S/C22H27N3O4S2/c1-14(8-9-15-12-24-18-7-5-4-6-16(15)18)25-11-10-17-19(13-25)30-22(31(27,28)23-2)20(17)21(26)29-3/h4-7,12,14,23-24H,8-11,13H2,1-3H3
• InChIKey: AUJSAMCJJGHJBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-[4-(1H-indol-3-yl)butan-2-yl]-2-(methylsulfamoyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 6-[4-(1H-indol-3-yl)butan-2-yl]-2-(methylsulfamoyl)-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 6-[3-(1H-indol-3-yl)-1-methylpropyl]-2-[(methylamino)sulfonyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• Acid pKa: 7.8307543
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2342465
• LogD (pH = 7.4): 3.5126457
• Log P: 3.416456
• 摩尔折射率: 122.5139 cm^3
• 极化性: 48.89152 Å^3
• 极化表面积: 91.5 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 4.08
• LOG S: -4.33
• 极化表面积: 91.5 Å^2
• 可自由旋转的化学键: 6