(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 | 1595156-64-1

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: (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
• CAS: 1595156-64-1
• 化学式: C₂₇H₂₇N₃O₆
• 分子量: 489.528
• InChiKey: OUJGUQADLOCRQE-KZNAEPCWSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.8
• 重原子数：
  36
• 可旋转键数：
  0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.22
• 拓扑面积：
  115
• 氢给体数：
  3
• 氢受体数：
  6

反应信息

• 作为反应物：
  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 、 四丁基溴化铵 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
• 作为产物：
  描述：

  methyl (R)-2-(3-aminophenoxy)propanoate 在 4-二甲氨基吡啶 、 palladium 10% on activated carbon 、 氢气 、 1-羟基苯并三唑 、 盐酸-N-乙基-Nˊ-(3-二甲氨基丙基)碳二亚胺 、 lithium hydroxide 作用下， 以 四氢呋喃 、 N,N-二甲基甲酰胺 为溶剂， 反应 158.5h， 生成 (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
  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