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

• ChemBase编号: 423848
• 分子式: C21H32N2O5S2
• 平均质量: 456.61918
• 单一同位素质量: 456.17526413
• SMILES: c1(c(c2c(s1)CN(C(=O)C(C)(C)C)CC2)C(=O)OC)S(=O)(=O)NCC1CCCCC1
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)NCC1CCCCC1)C(=O)C(C)(C)C
• InChI: InChI=1S/C21H32N2O5S2/c1-21(2,3)20(25)23-11-10-15-16(13-23)29-19(17(15)18(24)28-4)30(26,27)22-12-14-8-6-5-7-9-14/h14,22H,5-13H2,1-4H3
• InChIKey: OREUVVGJHHJEKH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.66619
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.0046916
• LogD (pH = 7.4): 3.845324
• Log P: 4.007306
• 摩尔折射率: 116.7586 cm^3
• 极化性: 46.183002 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: 6
• 质子供体: 1
• Log P: 3.57
• LOG S: -4.61
• 极化表面积: 92.78 Å^2
• 可自由旋转的化学键: 5