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

• ChemBase编号: 468432
• 分子式: C20H30N2O5S3
• 平均质量: 474.6576
• 单一同位素质量: 474.13168507
• SMILES: c1(c(c2c(s1)CN(C(=O)CCSC)CC2)C(=O)OC)S(=O)(=O)NCC1CCCCC1
• Canonical SMILES: CSCCC(=O)N1CCc2c(C1)sc(c2C(=O)OC)S(=O)(=O)NCC1CCCCC1
• InChI: InChI=1S/C20H30N2O5S3/c1-27-19(24)18-15-8-10-22(17(23)9-11-28-2)13-16(15)29-20(18)30(25,26)21-12-14-6-4-3-5-7-14/h14,21H,3-13H2,1-2H3
• InChIKey: AIAUJNJWAKQAEO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.6661906
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2632987
• LogD (pH = 7.4): 3.103931
• Log P: 3.2659132
• 摩尔折射率: 120.1374 cm^3
• 极化性: 47.41807 Å^3
• 极化表面积: 92.78 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: 6
• 质子供体: 1
• Log P: 3.62
• LOG S: -5.25
• 极化表面积: 92.78 Å^2
• 可自由旋转的化学键: 6