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

• ChemBase编号: 491899
• 分子式: C22H27FN2O5S2
• 平均质量: 482.5885832
• 单一同位素质量: 482.13454219
• SMILES: c1(c(c2c(s1)CN(C(=O)C(C)(C)C)CC2)C(=O)OC)S(=O)(=O)NCCc1c(F)cccc1
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)NCCc1ccccc1F)C(=O)C(C)(C)C
• InChI: InChI=1S/C22H27FN2O5S2/c1-22(2,3)21(27)25-12-10-15-17(13-25)31-20(18(15)19(26)30-4)32(28,29)24-11-9-14-7-5-6-8-16(14)23/h5-8,24H,9-13H2,1-4H3
• InChIKey: DDNPTYCGXOLTRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-(2,2-dimethylpropanoyl)-2-{[2-(2-fluorophenyl)ethyl]sulfamoyl}-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 6-(2,2-dimethylpropanoyl)-2-{[2-(2-fluorophenyl)ethyl]sulfamoyl}-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 6-(2,2-dimethylpropanoyl)-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: 7.6660185
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.0462437
• LogD (pH = 7.4): 3.8868268
• Log P: 4.048859
• 摩尔折射率: 120.5976 cm^3
• 极化性: 47.00498 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: 3.16
• LOG S: -4.89
• 极化表面积: 92.78 Å^2
• 可自由旋转的化学键: 6