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

• ChemBase编号: 616070
• 分子式: C22H36N2O5S2
• 平均质量: 472.66164
• 单一同位素质量: 472.20656426
• SMILES: c1(c(c2c(s1)CN(C(CC(O)(C)C)C)CC2)C(=O)OC)S(=O)(=O)NCC1CCCCC1
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)NCC1CCCCC1)C(CC(O)(C)C)C
• InChI: InChI=1S/C22H36N2O5S2/c1-15(12-22(2,3)26)24-11-10-17-18(14-24)30-21(19(17)20(25)29-4)31(27,28)23-13-16-8-6-5-7-9-16/h15-16,23,26H,5-14H2,1-4H3
• InChIKey: SEOUSXGICOIGPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[(cyclohexylmethyl)sulfamoyl]-6-(4-hydroxy-4-methylpentan-2-yl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 2-(cyclohexylmethylsulfamoyl)-6-(4-hydroxy-4-methylpentan-2-yl)-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 2-{[(cyclohexylmethyl)amino]sulfonyl}-6-(3-hydroxy-1,3-dimethylbutyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• Acid pKa: 7.7515664
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.3047037
• LogD (pH = 7.4): 3.2451243
• Log P: 3.2406156
• 摩尔折射率: 123.4185 cm^3
• 极化性: 48.852 Å^3
• 极化表面积: 95.94 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 4.59
• LOG S: -4.46
• 极化表面积: 95.94 Å^2
• 可自由旋转的化学键: 7