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

• ChemBase编号: 511445
• 分子式: C22H25FN2O5S2
• 平均质量: 480.5727032
• 单一同位素质量: 480.11889213
• SMILES: c1(c(c2c(s1)CN(C(=O)CC1CC1)CC2)C(=O)OC)S(=O)(=O)NCCc1c(F)cccc1
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)NCCc1ccccc1F)C(=O)CC1CC1
• InChI: InChI=1S/C22H25FN2O5S2/c1-30-21(27)20-16-9-11-25(19(26)12-14-6-7-14)13-18(16)31-22(20)32(28,29)24-10-8-15-4-2-3-5-17(15)23/h2-5,14,24H,6-13H2,1H3
• InChIKey: DJTWEGFDCHRXHT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.666019
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.215105
• LogD (pH = 7.4): 3.0556881
• Log P: 3.2177205
• 摩尔折射率: 118.8695 cm^3
• 极化性: 46.295094 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

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.9
• LOG S: -5.38
• 极化表面积: 92.78 Å^2
• 可自由旋转的化学键: 7