1,4-diethyl-1,4-diazabicyclo[2.2.2]octane ammonium iodide | 110438-78-3

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二嗪烷类
• 英文名称: 1,4-diethyl-1,4-diazabicyclo[2.2.2]octane ammonium iodide
• 英文别名: 1,4-diethyl-1,4-diazonia-bicyclo[2.2.2]octane; diiodide；1,4-Diaethyl-1,4-diazonia-bicyclo[2.2.2]octan; Dijodid
• CAS: 110438-78-3
• 化学式: C₁₀H₂₂N₂*2I
• 分子量: 424.107
• InChiKey: QGNYGSRYJJCYBG-UHFFFAOYSA-M

反应信息

• 作为产物：
  描述：

  三乙烯二胺 、 碘乙烷 以 甲醇 为溶剂， 反应 3.5h， 以72%的产率得到1,4-diethyl-1,4-diazabicyclo[2.2.2]octane ammonium iodide
  参考文献：
  名称：

  Quaternary ammonium ions can externally block voltage-gated K+ channels. Establishing a theoretical and experimental model that predicts KDs and the selectivity of K+ over Na+ ions

  摘要：

  The physicochemical basis for the high ion selectivity of potassium channels is poorly understood. In the present studies, external blockade of cloned voltage-gated potassium channels with alkyl quaternary ammonium ions are analyzed from a model derived from theory and experimental data. Atomic mass units, electrostatic potential residing on the nitrogen atom, the COSMO van der Waals solvent accessible surface, the Onsager solvation model, and the isodensity PCM solvation model are computed at the semi-empirical and the ab initio levels of theory. A structure-activity relationship (SAR) exists between the calculated values and the experimentally obtained K-D (mM). The SAR model gives us K-D predictions and when K+ and Na+ are incorporated into the model, it dramatically predicts the selectivity of K+ over Na+ ions. (C) 2001 Elsevier Science B.V. All rights reserved.

  DOI：

  10.1016/s0022-2860(00)00774-2

文献信息

• Quaternary Ammonium Salts of 1,4-Diazabicyclo[2.2.2]octane
  作者：Shigeru Oae、Bert Hovarth、Clyde Zalut、Robert Harris

  DOI：10.1021/jo01091a607

  日期：1959.9