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

• ChemBase编号: 692384
• 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)C1CCC1)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)Nc1ccc2c(c1)CCC2)C(=O)C1CCC1
• InChI: InChI=1S/C23H26N2O5S2/c1-30-22(27)20-18-10-11-25(21(26)15-5-3-6-15)13-19(18)31-23(20)32(28,29)24-17-9-8-14-4-2-7-16(14)12-17/h8-9,12,15,24H,2-7,10-11,13H2,1H3
• InChIKey: LCDHJSKTGLOZIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-cyclobutanecarbonyl-2-[(2,3-dihydro-1H-inden-5-yl)sulfamoyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 6-cyclobutanecarbonyl-2-[(2,3-dihydro-1H-inden-5-yl)sulfamoyl]-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 6-(cyclobutylcarbonyl)-2-[(2,3-dihydro-1H-inden-5-ylamino)sulfonyl]-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): 3.8103378
• LogD (pH = 7.4): 3.105854
• Log P: 3.9834955
• 摩尔折射率: 121.9702 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: 3.27
• LOG S: -4.95
• 极化表面积: 92.78 Å^2
• 可自由旋转的化学键: 4