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

• ChemBase编号: 375324
• 分子式: C22H32N2O6S2
• 平均质量: 484.62928
• 单一同位素质量: 484.17017875
• SMILES: c1(S(=O)(=O)N2CCCCCCC2)c(c2c(s1)CN(C(=O)C(=O)CC(C)C)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)N1CCCCCCC1)C(=O)C(=O)CC(C)C
• InChI: InChI=1S/C22H32N2O6S2/c1-15(2)13-17(25)20(26)23-12-9-16-18(14-23)31-22(19(16)21(27)30-3)32(28,29)24-10-7-5-4-6-8-11-24/h15H,4-14H2,1-3H3
• InChIKey: DTASHTLJURQUIQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.7780094
• LogD (pH = 7.4): 3.7780094
• Log P: 3.7780094
• 摩尔折射率: 122.6744 cm^3
• 极化性: 48.136795 Å^3
• 极化表面积: 101.06 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.87
• LOG S: -3.38
• 极化表面积: 101.06 Å^2
• 可自由旋转的化学键: 4