| 1418645-68-7

• 分子结构分类: 有机化合物 - 苯类化合物 - 三苯基化合物
• CAS: 1418645-68-7
• 化学式: C₁₀H₁₂BrNO*C₄₁H₃₆N₂O
• 分子量: 814.865
• InChiKey: DUNZDOMAAYDIJT-QFJHCLLMSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  10.86
• 重原子数：
  57.0
• 可旋转键数：
  13.0
• 环数：
  7.0
• sp3杂化的碳原子比例：
  0.14
• 拓扑面积：
  70.23
• 氢给体数：
  3.0
• 氢受体数：
  3.0

反应信息

• 作为产物：
  描述：

  N-trityl-(S)-2-aminopropanamide 在 三乙胺 作用下， 以 乙醇 、 氯仿 为溶剂， 反应 18.0h， 生成 、
  参考文献：
  名称：

  Enantioselective inclusion of amide guests into a chiral N,N′-ditrityl amino amide host to compensate the loss of hydrogen bonds broken by installation of trityl groups

  摘要：

  A new crystalline N,N'-ditrityl amino amide host included several amide guests in the host cavity to form inclusion crystals. Although the installation of trityl groups into (S)-2-aminopropanamide broke its inherent hydrogen bonds of amide groups, inclusion of guest amides compensated the loss of hydrogen bonds. X-ray crystallography showed that these inclusion cavities and host-guest interactions such as hydrogen bonds, van der Waals interaction, and CH center dot center dot center dot O interactions play important roles for highly enantioselective inclusion. The enantiomeric inclusion was 67% ee (S-form) for N-phenyl 2-methylbutanamide, 82% ee (S-form) for N-phenyl 2-chlorobutanamide, and 83% ee (S-form) for N-phenyl 2-bromobutanamide. (c) 2012 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tetlet.2012.12.029