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

• ChemBase编号: 395463
• 分子式: C19H28N2O5S3
• 平均质量: 460.63102
• 单一同位素质量: 460.11603501
• SMILES: c1(c(c2c(s1)CN(C(=O)CSC)CC2)C(=O)OC)S(=O)(=O)NCC1CCCCC1
• Canonical SMILES: CSCC(=O)N1CCc2c(C1)sc(c2C(=O)OC)S(=O)(=O)NCC1CCCCC1
• InChI: InChI=1S/C19H28N2O5S3/c1-26-18(23)17-14-8-9-21(16(22)12-27-2)11-15(14)28-19(17)29(24,25)20-10-13-6-4-3-5-7-13/h13,20H,3-12H2,1-2H3
• InChIKey: YSVFORGINYHBRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[(cyclohexylmethyl)sulfamoyl]-6-[2-(methylsulfanyl)acetyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 2-(cyclohexylmethylsulfamoyl)-6-[2-(methylsulfanyl)acetyl]-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 2-{[(cyclohexylmethyl)amino]sulfonyl}-6-[(methylthio)acetyl]-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): 2.81873
• LogD (pH = 7.4): 2.6593623
• Log P: 2.8213444
• 摩尔折射率: 115.5364 cm^3
• 极化性: 45.591747 Å^3
• 极化表面积: 92.78 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.36
• LOG S: -4.78
• 极化表面积: 92.78 Å^2
• 可自由旋转的化学键: 5