methyl 2-(cyclopropylsulfamoyl)-6-(9H-fluoren-2-ylmethyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate

• ChemBase编号: 504507
• 分子式: C26H26N2O4S2
• 平均质量: 494.62564
• 单一同位素质量: 494.13339932
• SMILES: c1(S(=O)(=O)NC2CC2)c(c2c(s1)CN(Cc1cc3c(c4c(C3)cccc4)cc1)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)NC1CC1)Cc1ccc2c(c1)Cc1c2cccc1
• InChI: InChI=1S/C26H26N2O4S2/c1-32-25(29)24-22-10-11-28(15-23(22)33-26(24)34(30,31)27-19-7-8-19)14-16-6-9-21-18(12-16)13-17-4-2-3-5-20(17)21/h2-6,9,12,19,27H,7-8,10-11,13-15H2,1H3
• InChIKey: MLIQAPNJTWURGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(cyclopropylsulfamoyl)-6-(9H-fluoren-2-ylmethyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 2-(cyclopropylsulfamoyl)-6-(9H-fluoren-2-ylmethyl)-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 2-[(cyclopropylamino)sulfonyl]-6-(9H-fluoren-2-ylmethyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• Acid pKa: 7.7165103
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.065057
• LogD (pH = 7.4): 4.644737
• Log P: 4.692177
• 摩尔折射率: 133.6792 cm^3
• 极化性: 53.158363 Å^3
• 极化表面积: 75.71 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: 6
• 质子供体: 1
• Log P: 4.97
• LOG S: -5.34
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 5