methyl 6-(cyclopent-1-ene-1-carbonyl)-2-{[(4-fluorophenyl)methyl]sulfamoyl}-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate

• ChemBase编号: 567082
• 分子式: C22H23FN2O5S2
• 平均质量: 478.5568232
• 单一同位素质量: 478.10324207
• SMILES: c1(c(c2c(s1)CN(C(=O)C1=CCCC1)CC2)C(=O)OC)S(=O)(=O)NCc1ccc(F)cc1
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)NCc1ccc(cc1)F)C(=O)C1=CCCC1
• InChI: InChI=1S/C22H23FN2O5S2/c1-30-21(27)19-17-10-11-25(20(26)15-4-2-3-5-15)13-18(17)31-22(19)32(28,29)24-12-14-6-8-16(23)9-7-14/h4,6-9,24H,2-3,5,10-13H2,1H3
• InChIKey: HHEPOOUPDZZAQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-(cyclopent-1-ene-1-carbonyl)-2-{[(4-fluorophenyl)methyl]sulfamoyl}-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 6-(cyclopent-1-ene-1-carbonyl)-2-{[(4-fluorophenyl)methyl]sulfamoyl}-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 6-(1-cyclopenten-1-ylcarbonyl)-2-{[(4-fluorobenzyl)amino]sulfonyl}-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• Acid pKa: 7.6527586
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4772856
• LogD (pH = 7.4): 3.3140264
• Log P: 3.4799829
• 摩尔折射率: 119.6173 cm^3
• 极化性: 46.043438 Å^3
• 极化表面积: 92.78 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: 3.28
• LOG S: -5.97
• 极化表面积: 92.78 Å^2
• 可自由旋转的化学键: 5