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

• ChemBase编号: 656233
• 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)CC(C)C)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)N1CCCCCCC1)C(=O)CC(C)C
• InChI: InChI=1S/C21H32N2O5S2/c1-15(2)13-18(24)22-12-9-16-17(14-22)29-21(19(16)20(25)28-3)30(26,27)23-10-7-5-4-6-8-11-23/h15H,4-14H2,1-3H3
• InChIKey: RRNXFTMHSYUXMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(azocane-1-sulfonyl)-6-(3-methylbutanoyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 2-(azocane-1-sulfonyl)-6-(3-methylbutanoyl)-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 2-(1-azocanylsulfonyl)-6-(3-methylbutanoyl)-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): 3.4887896
• LogD (pH = 7.4): 3.4887898
• Log P: 3.4887898
• 摩尔折射率: 117.3284 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: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.31
• LOG S: -3.57
• 极化表面积: 83.99 Å^2
• 可自由旋转的化学键: 3