methyl 2-(azocane-1-sulfonyl)-6-cyclohexanecarbonyl-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate

• ChemBase编号: 706825
• 分子式: C23H34N2O5S2
• 平均质量: 482.65646
• 单一同位素质量: 482.1909142
• SMILES: c1(S(=O)(=O)N2CCCCCCC2)c(c2c(s1)CN(C(=O)C1CCCCC1)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)N1CCCCCCC1)C(=O)C1CCCCC1
• InChI: InChI=1S/C23H34N2O5S2/c1-30-22(27)20-18-12-15-24(21(26)17-10-6-5-7-11-17)16-19(18)31-23(20)32(28,29)25-13-8-3-2-4-9-14-25/h17H,2-16H2,1H3
• InChIKey: WPGDCLIUEZSRSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(azocane-1-sulfonyl)-6-cyclohexanecarbonyl-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 2-(azocane-1-sulfonyl)-6-cyclohexanecarbonyl-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 2-(1-azocanylsulfonyl)-6-(cyclohexylcarbonyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.170168
• LogD (pH = 7.4): 4.1701684
• Log P: 4.1701684
• 摩尔折射率: 124.7541 cm^3
• 极化性: 49.130157 Å^3
• 极化表面积: 83.99 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.89
• LOG S: -3.73
• 极化表面积: 83.99 Å^2
• 可自由旋转的化学键: 3