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

• ChemBase编号: 696401
• 分子式: C21H32N2O5S2
• 平均质量: 456.61918
• 单一同位素质量: 456.17526413
• SMILES: c1(S(=O)(=O)N2CCCCCCC2)c(c2c(s1)CN(C(=O)C(C)(C)C)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)N1CCCCCCC1)C(=O)C(C)(C)C
• InChI: InChI=1S/C21H32N2O5S2/c1-21(2,3)20(25)22-13-10-15-16(14-22)29-19(17(15)18(24)28-4)30(26,27)23-11-8-6-5-7-9-12-23/h5-14H2,1-4H3
• InChIKey: DAKQWYKSMZQWOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(azocane-1-sulfonyl)-6-(2,2-dimethylpropanoyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 2-(azocane-1-sulfonyl)-6-(2,2-dimethylpropanoyl)-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 2-(1-azocanylsulfonyl)-6-(2,2-dimethylpropanoyl)-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): 3.8562021
• LogD (pH = 7.4): 3.8562026
• Log P: 3.8562026
• 摩尔折射率: 117.2543 cm^3
• 极化性: 46.182976 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: 3.09
• LOG S: -2.71
• 极化表面积: 83.99 Å^2
• 可自由旋转的化学键: 3