methyl 6-cyclobutyl-2-[(cyclohexylmethyl)sulfamoyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate

• ChemBase编号: 637026
• 分子式: C20H30N2O4S2
• 平均质量: 426.5932
• 单一同位素质量: 426.16469945
• SMILES: c1(c(c2c(s1)CN(CC2)C1CCC1)C(=O)OC)S(=O)(=O)NCC1CCCCC1
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)NCC1CCCCC1)C1CCC1
• InChI: InChI=1S/C20H30N2O4S2/c1-26-19(23)18-16-10-11-22(15-8-5-9-15)13-17(16)27-20(18)28(24,25)21-12-14-6-3-2-4-7-14/h14-15,21H,2-13H2,1H3
• InChIKey: RZXMMIHONHWYLY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.725813
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1251879
• LogD (pH = 7.4): 3.715318
• Log P: 3.7607467
• 摩尔折射率: 110.5972 cm^3
• 极化性: 43.814953 Å^3
• 极化表面积: 75.71 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: 6
• 质子供体: 1
• Log P: 4.78
• LOG S: -4.42
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 5