| 1359877-78-3

• 分子结构分类: 有机化合物 - 有机氧化合物
• CAS: 1359877-78-3
• 化学式: C₁₈H₂₃NO*C₄₂H₇₀O₃₅
• 分子量: 1404.38
• InChiKey: GXGTYSSXVXUCEB-ZQOBQRRWSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -11.17
• 重原子数：
  97.0
• 可旋转键数：
  10.0
• 环数：
  25.0
• sp3杂化的碳原子比例：
  0.88
• 拓扑面积：
  597.14
• 氢给体数：
  22.0
• 氢受体数：
  37.0

反应信息

• 作为产物：
  描述：

  2-(1-adamantyl)-1-(3-aminophenyl)ethanone 、 β-环糊精 以 甲醇 、 水 为溶剂， 生成
  参考文献：
  名称：

  Novel adamantane-bearing anilines and properties of their supramolecular complexes with β-cyclodextrin

  摘要：

  Several novel anilines bearing 1-adamantyl substituents that are useful for drug modification were synthesised from the corresponding 1-adamantyl (nitrophenyl) ketones. The host-guest systems of these prepared ligands with beta-cyclodextrin (beta-CD) were studied using electrospray ionisation mass spectrometry, NMR spectroscopy, titration calorimetry and semi-empirical calculations. The complexes with 1: 1 stoichiometry were found to predominantly exist as pseudorotaxane-like threaded structures with the adamantane cage sitting deep in the cavity of beta-CD close to the wider rim. Such geometry was observed for all examined amines and is independent of their structure and/or presence of protic substituents.

  DOI：

  10.1080/10610278.2011.593628