methyl 6-(2-cyclopentylacetyl)-2-[(2-phenylethyl)sulfamoyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate

• ChemBase编号: 783693
• 分子式: C24H30N2O5S2
• 平均质量: 490.6354
• 单一同位素质量: 490.15961407
• SMILES: c1(c(c2c(s1)CN(C(=O)CC1CCCC1)CC2)C(=O)OC)S(=O)(=O)NCCc1ccccc1
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)NCCc1ccccc1)C(=O)CC1CCCC1
• InChI: InChI=1S/C24H30N2O5S2/c1-31-23(28)22-19-12-14-26(21(27)15-18-9-5-6-10-18)16-20(19)32-24(22)33(29,30)25-13-11-17-7-3-2-4-8-17/h2-4,7-8,18,25H,5-6,9-16H2,1H3
• InChIKey: GJORSCFDUVMQKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-(2-cyclopentylacetyl)-2-[(2-phenylethyl)sulfamoyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 6-(2-cyclopentylacetyl)-2-[(2-phenylethyl)sulfamoyl]-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 6-(cyclopentylacetyl)-2-{[(2-phenylethyl)amino]sulfonyl}-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• LogD (pH = 5.5): 3.9615402
• LogD (pH = 7.4): 3.802125
• Log P: 3.964156
• 摩尔折射率: 127.8551 cm^3
• 极化性: 50.21875 Å^3
• 极化表面积: 92.78 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 7.666024
• 质子受体: 4
• 质子供体: 1

Provided by Chembridge

• Log P: 3.87
• LOG S: -6.04
• 极化表面积: 92.78 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 6
• 质子供体: 1