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

• ChemBase编号: 857463
• 分子式: C21H32N2O4S3
• 平均质量: 472.68478
• 单一同位素质量: 472.15242051
• SMILES: c1(c(c2c(s1)CN(CC2)C1CCSCC1)C(=O)OC)S(=O)(=O)NCC1CCCCC1
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)NCC1CCCCC1)C1CCSCC1
• InChI: InChI=1S/C21H32N2O4S3/c1-27-20(24)19-17-7-10-23(16-8-11-28-12-9-16)14-18(17)29-21(19)30(25,26)22-13-15-5-3-2-4-6-15/h15-16,22H,2-14H2,1H3
• InChIKey: GVEGBXKKNIHPNH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.76371
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5627637
• LogD (pH = 7.4): 3.5942953
• Log P: 3.5702515
• 摩尔折射率: 123.2381 cm^3
• 极化性: 48.71444 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: 4.55
• LOG S: -5.07
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 5