methyl 6-[2-(cyclohex-1-en-1-yl)acetyl]-2-[(4-fluorophenyl)sulfamoyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate

• ChemBase编号: 329839
• 分子式: C23H25FN2O5S2
• 平均质量: 492.5834032
• 单一同位素质量: 492.11889213
• SMILES: c1(S(=O)(=O)Nc2ccc(F)cc2)c(c2c(s1)CN(C(=O)CC1=CCCCC1)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)Nc1ccc(cc1)F)C(=O)CC1=CCCCC1
• InChI: InChI=1S/C23H25FN2O5S2/c1-31-22(28)21-18-11-12-26(20(27)13-15-5-3-2-4-6-15)14-19(18)32-23(21)33(29,30)25-17-9-7-16(24)8-10-17/h5,7-10,25H,2-4,6,11-14H2,1H3
• InChIKey: ATGBQQRYNBHVMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-[2-(cyclohex-1-en-1-yl)acetyl]-2-[(4-fluorophenyl)sulfamoyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 6-[2-(cyclohex-1-en-1-yl)acetyl]-2-[(4-fluorophenyl)sulfamoyl]-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 6-(1-cyclohexen-1-ylacetyl)-2-{[(4-fluorophenyl)amino]sulfonyl}-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• Acid pKa: 5.723362
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.6157646
• LogD (pH = 7.4): 2.9122608
• Log P: 3.790671
• 摩尔折射率: 123.9325 cm^3
• 极化性: 47.86707 Å^3
• 极化表面积: 92.78 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: 5
• 质子供体: 1
• Log P: 3.87
• LOG S: -5.5
• 极化表面积: 92.78 Å^2
• 可自由旋转的化学键: 5