methyl 2-[(2,3-dihydro-1H-inden-5-yl)sulfamoyl]-6-(1-methylcyclopropanecarbonyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate

• ChemBase编号: 561484
• 分子式: C23H26N2O5S2
• 平均质量: 474.59294
• 单一同位素质量: 474.12831394
• SMILES: c1(S(=O)(=O)Nc2cc3c(cc2)CCC3)c(c2c(s1)CN(C(=O)C1(CC1)C)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)Nc1ccc2c(c1)CCC2)C(=O)C1(C)CC1
• InChI: InChI=1S/C23H26N2O5S2/c1-23(9-10-23)22(27)25-11-8-17-18(13-25)31-21(19(17)20(26)30-2)32(28,29)24-16-7-6-14-4-3-5-15(14)12-16/h6-7,12,24H,3-5,8-11,13H2,1-2H3
• InChIKey: JSVMAVCYCAAKGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[(2,3-dihydro-1H-inden-5-yl)sulfamoyl]-6-(1-methylcyclopropanecarbonyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 2-[(2,3-dihydro-1H-inden-5-yl)sulfamoyl]-6-(1-methylcyclopropanecarbonyl)-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 2-[(2,3-dihydro-1H-inden-5-ylamino)sulfonyl]-6-[(1-methylcyclopropyl)carbonyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• Acid pKa: 5.7290177
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.9217832
• LogD (pH = 7.4): 3.2172997
• Log P: 4.094941
• 摩尔折射率: 121.8702 cm^3
• 极化性: 47.51328 Å^3
• 极化表面积: 92.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.23
• LOG S: -4.66
• 极化表面积: 92.78 Å^2
• 可自由旋转的化学键: 4