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

• ChemBase编号: 386639
• 分子式: C22H28N4O5S2
• 平均质量: 492.61152
• 单一同位素质量: 492.15011202
• SMILES: c1(S(=O)(=O)N2CCCCCCC2)c(c2c(s1)CN(C(=O)c1ncc(nc1)C)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)N1CCCCCCC1)C(=O)c1ncc(nc1)C
• InChI: InChI=1S/C22H28N4O5S2/c1-15-12-24-17(13-23-15)20(27)25-11-8-16-18(14-25)32-22(19(16)21(28)31-2)33(29,30)26-9-6-4-3-5-7-10-26/h12-13H,3-11,14H2,1-2H3
• InChIKey: UDFFRTSOOVWBEB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.9927148
• LogD (pH = 7.4): 1.9927162
• Log P: 1.9927162
• 摩尔折射率: 124.1281 cm^3
• 极化性: 48.23018 Å^3
• 极化表面积: 109.77 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: 8
• 质子供体: 0
• Log P: 2.72
• LOG S: -3.6
• 极化表面积: 109.77 Å^2
• 可自由旋转的化学键: 3