3-[2-(azocane-1-sulfonyl)-3-(methoxycarbonyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-6-carbonyl]pyridin-1-ium-1-olate

• ChemBase编号: 597759
• 分子式: C22H27N3O6S2
• 平均质量: 493.59628
• 单一同位素质量: 493.1341276
• SMILES: c1(S(=O)(=O)N2CCCCCCC2)c(c2c(s1)CN(C(=O)c1c[n+]([O-])ccc1)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)N1CCCCCCC1)C(=O)c1ccc[n+](c1)[O-]
• InChI: InChI=1S/C22H27N3O6S2/c1-31-21(27)19-17-9-13-23(20(26)16-8-7-10-24(28)14-16)15-18(17)32-22(19)33(29,30)25-11-5-3-2-4-6-12-25/h7-8,10,14H,2-6,9,11-13,15H2,1H3
• InChIKey: CUAJYWLCFLLSPF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.996822
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.4330084
• LogD (pH = 7.4): 1.4330112
• Log P: 1.4330112
• 摩尔折射率: 125.3778 cm^3
• 极化性: 47.834423 Å^3
• 极化表面积: 110.93 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: 3.94
• LOG S: -3.68
• 极化表面积: 110.93 Å^2
• 可自由旋转的化学键: 3