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

• ChemBase编号: 390763
• 分子式: C20H30N2O5S3
• 平均质量: 474.6576
• 单一同位素质量: 474.13168507
• SMILES: c1(S(=O)(=O)N2CCCCCCC2)c(c2c(s1)CN(C(=O)CCSC)CC2)C(=O)OC
• Canonical SMILES: CSCCC(=O)N1CCc2c(C1)sc(c2C(=O)OC)S(=O)(=O)N1CCCCCCC1
• InChI: InChI=1S/C20H30N2O5S3/c1-27-19(24)18-15-8-12-21(17(23)9-13-28-2)14-16(15)29-20(18)30(25,26)22-10-6-4-3-5-7-11-22/h3-14H2,1-2H3
• InChIKey: NHGMALOSGQKXFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(azocane-1-sulfonyl)-6-[3-(methylsulfanyl)propanoyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 2-(azocane-1-sulfonyl)-6-[3-(methylsulfanyl)propanoyl]-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 2-(1-azocanylsulfonyl)-6-[3-(methylthio)propanoyl]-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): 3.1148093
• LogD (pH = 7.4): 3.1148095
• Log P: 3.1148095
• 摩尔折射率: 120.6331 cm^3
• 极化性: 47.41805 Å^3
• 极化表面积: 83.99 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: 6
• 质子供体: 0
• Log P: 3.15
• LOG S: -3.39
• 极化表面积: 83.99 Å^2
• 可自由旋转的化学键: 4