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

• ChemBase编号: 666695
• 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)C1CCC1)CC2)C(=O)OC)S(=O)(=O)NCCc1c(F)cccc1
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)NCCc1ccccc1F)C(=O)C1CCC1
• InChI: InChI=1S/C22H25FN2O5S2/c1-30-21(27)19-16-10-12-25(20(26)15-6-4-7-15)13-18(16)31-22(19)32(28,29)24-11-9-14-5-2-3-8-17(14)23/h2-3,5,8,15,24H,4,6-7,9-13H2,1H3
• InChIKey: HBGUEEMSPALYIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-cyclobutanecarbonyl-2-{[2-(2-fluorophenyl)ethyl]sulfamoyl}-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 6-cyclobutanecarbonyl-2-{[2-(2-fluorophenyl)ethyl]sulfamoyl}-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 6-(cyclobutylcarbonyl)-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): 3.4710722
• LogD (pH = 7.4): 3.3116553
• Log P: 3.4736876
• 摩尔折射率: 118.8954 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: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.84
• LOG S: -5.2
• 极化表面积: 92.78 Å^2
• 可自由旋转的化学键: 6