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

• ChemBase编号: 770413
• 分子式: C21H25FN2O4S2
• 平均质量: 452.5626032
• 单一同位素质量: 452.12397751
• SMILES: c1(c(c2c(s1)CN(CC2)C1CCCC1)C(=O)OC)S(=O)(=O)NCc1ccc(F)cc1
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)NCc1ccc(cc1)F)C1CCCC1
• InChI: InChI=1S/C21H25FN2O4S2/c1-28-20(25)19-17-10-11-24(16-4-2-3-5-16)13-18(17)29-21(19)30(26,27)23-12-14-6-8-15(22)9-7-14/h6-9,16,23H,2-5,10-13H2,1H3
• InChIKey: GFMFBROLVHSSCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-cyclopentyl-2-{[(4-fluorophenyl)methyl]sulfamoyl}-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 6-cyclopentyl-2-{[(4-fluorophenyl)methyl]sulfamoyl}-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 6-cyclopentyl-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: 7.739635
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9259727
• LogD (pH = 7.4): 3.8649368
• Log P: 3.8617754
• 摩尔折射率: 114.2822 cm^3
• 极化性: 44.627403 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: 4.6
• LOG S: -4.69
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 5