methyl 6-(3-cyclohexylpropanoyl)-2-[(1-methoxypropan-2-yl)sulfamoyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate

• ChemBase编号: 668487
• 分子式: C22H34N2O6S2
• 平均质量: 486.64516
• 单一同位素质量: 486.18582882
• SMILES: c1(S(=O)(=O)NC(COC)C)c(c2c(s1)CN(C(=O)CCC1CCCCC1)CC2)C(=O)OC
• Canonical SMILES: COCC(NS(=O)(=O)c1sc2c(c1C(=O)OC)CCN(C2)C(=O)CCC1CCCCC1)C
• InChI: InChI=1S/C22H34N2O6S2/c1-15(14-29-2)23-32(27,28)22-20(21(26)30-3)17-11-12-24(13-18(17)31-22)19(25)10-9-16-7-5-4-6-8-16/h15-16,23H,4-14H2,1-3H3
• InChIKey: QHCDTUGKAHYOBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-(3-cyclohexylpropanoyl)-2-[(1-methoxypropan-2-yl)sulfamoyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 6-(3-cyclohexylpropanoyl)-2-[(1-methoxypropan-2-yl)sulfamoyl]-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 6-(3-cyclohexylpropanoyl)-2-{[(2-methoxy-1-methylethyl)amino]sulfonyl}-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• Acid pKa: 7.6506147
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.207049
• LogD (pH = 7.4): 3.043161
• Log P: 3.2097585
• 摩尔折射率: 123.1518 cm^3
• 极化性: 48.745327 Å^3
• 极化表面积: 102.01 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 3.22
• LOG S: -4.59
• 极化表面积: 102.01 Å^2
• 可自由旋转的化学键: 7