| 1595156-84-5

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并恶嗪类
• CAS: 1595156-84-5
• 化学式: C₇H₁₆NO₂*C₂₇H₂₇N₃O₆*Cl
• 分子量: 671.19
• InChiKey: UYRLTRRVGGRTTK-YMOMNUMFSA-M

计算性质

• 辛醇/水分配系数(LogP)：
  1.48
• 重原子数：
  47.0
• 可旋转键数：
  3.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.35
• 拓扑面积：
  141.29
• 氢给体数：
  3.0
• 氢受体数：
  8.0

反应信息

• 作为产物：
  描述：

  (3R,12R,21R)-3,12,21-trimethyl-2,11,20-trioxa-5,14,23-triazatetracyclo[22.3.1.16,10.115,19]triaconta-1(27),6(30),7,9,15(29),16,18,24(28),25-nonaene-4,13,22-trione 、 氯化乙酰胆碱 以 氘代氯仿 为溶剂， 生成
  参考文献：
  名称：

  Binding of acetylcholine and quaternary ammonium compounds to a C3-symmetric bowl-shaped tripeptide of 2-(3-aminophenoxy)propanoic acids acting as a ditopic receptor

  摘要：

  The new tripeptide reported here is composed of (R)-2-(3-aminophenoxy)propionic acid and is a bowl-shaped receptor that simultaneously binds both cations and anions of acetylcholine chloride and benzyltrimethylammonium compounds. An intriguing conformational change of the host was observed in the complexation of the ionic pair, where anion-induced flipping of the amide group on the macrocycle occurred. (C) 2014 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tetlet.2014.02.066