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

• ChemBase编号: 449588
• 分子式: C24H36N2O5S2
• 平均质量: 496.68304
• 单一同位素质量: 496.20656426
• SMILES: c1(S(=O)(=O)N2CCCCCCC2)c(c2c(s1)CN(C(=O)C1C(C1(C)C)(C)C)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)N1CCCCCCC1)C(=O)C1C(C1(C)C)(C)C
• InChI: InChI=1S/C24H36N2O5S2/c1-23(2)19(24(23,3)4)20(27)25-14-11-16-17(15-25)32-22(18(16)21(28)31-5)33(29,30)26-12-9-7-6-8-10-13-26/h19H,6-15H2,1-5H3
• InChIKey: OUKZNMUYUUKTHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(azocane-1-sulfonyl)-6-(2,2,3,3-tetramethylcyclopropanecarbonyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 2-(azocane-1-sulfonyl)-6-(2,2,3,3-tetramethylcyclopropanecarbonyl)-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 2-(1-azocanylsulfonyl)-6-[(2,2,3,3-tetramethylcyclopropyl)carbonyl]-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): 4.010594
• LogD (pH = 7.4): 4.010595
• Log P: 4.010595
• 摩尔折射率: 128.9985 cm^3
• 极化性: 50.962093 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: 4.29
• LOG S: -3.72
• 极化表面积: 83.99 Å^2
• 可自由旋转的化学键: 3