methyl 2-(cyclopentylsulfamoyl)-6-[(3-fluorophenyl)methyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate

• ChemBase编号: 372177
• 分子式: C21H25FN2O4S2
• 平均质量: 452.5626032
• 单一同位素质量: 452.12397751
• SMILES: c1(S(=O)(=O)NC2CCCC2)c(c2c(s1)CN(Cc1cc(F)ccc1)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)NC1CCCC1)Cc1cccc(c1)F
• InChI: InChI=1S/C21H25FN2O4S2/c1-28-20(25)19-17-9-10-24(12-14-5-4-6-15(22)11-14)13-18(17)29-21(19)30(26,27)23-16-7-2-3-8-16/h4-6,11,16,23H,2-3,7-10,12-13H2,1H3
• InChIKey: UHTWQQQZKCCFII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(cyclopentylsulfamoyl)-6-[(3-fluorophenyl)methyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 2-(cyclopentylsulfamoyl)-6-[(3-fluorophenyl)methyl]-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 2-[(cyclopentylamino)sulfonyl]-6-(3-fluorobenzyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• Acid pKa: 7.7046065
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.7972953
• LogD (pH = 7.4): 3.9312925
• Log P: 4.088469
• 摩尔折射率: 114.2822 cm^3
• 极化性: 44.62754 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: 4.3
• LOG S: -4.07
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 5