methyl 6-(cyclohex-3-en-1-ylmethyl)-2-[methyl(2-methylpropyl)sulfamoyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate

• ChemBase编号: 698363
• 分子式: C21H32N2O4S2
• 平均质量: 440.61978
• 单一同位素质量: 440.18034951
• SMILES: c1(S(=O)(=O)N(CC(C)C)C)c(c2c(s1)CN(CC2)CC1CC=CCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)N(CC(C)C)C)CC1CCC=CC1
• InChI: InChI=1S/C21H32N2O4S2/c1-15(2)12-22(3)29(25,26)21-19(20(24)27-4)17-10-11-23(14-18(17)28-21)13-16-8-6-5-7-9-16/h5-6,15-16H,7-14H2,1-4H3
• InChIKey: AIFFJIQDAAKQTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-(cyclohex-3-en-1-ylmethyl)-2-[methyl(2-methylpropyl)sulfamoyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 6-(cyclohex-3-en-1-ylmethyl)-2-[methyl(2-methylpropyl)sulfamoyl]-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 6-(3-cyclohexen-1-ylmethyl)-2-{[isobutyl(methyl)amino]sulfonyl}-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4588497
• LogD (pH = 7.4): 3.9025521
• Log P: 4.086933
• 摩尔折射率: 118.5425 cm^3
• 极化性: 46.12094 Å^3

Provided by Chembridge

• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 0
• Log P: 4.79
• LOG S: -3.13