N-(1-adamantyl)-2-[3-[(2R)-2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-[3-(hydroxymethyl)-4-phenylmethoxyphenyl]ethyl]amino]propyl]phenyl]acetamide | 865811-49-0

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: N-(1-adamantyl)-2-[3-[(2R)-2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-[3-(hydroxymethyl)-4-phenylmethoxyphenyl]ethyl]amino]propyl]phenyl]acetamide
• CAS: 865811-49-0
• 化学式: C₄₃H₆₀N₂O₄Si
• 分子量: 697.046
• InChiKey: OUKLEJHJTMEGSD-XBGQPEFXSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  8.67
• 重原子数：
  50
• 可旋转键数：
  16
• 环数：
  7.0
• sp3杂化的碳原子比例：
  0.56
• 拓扑面积：
  79.8
• 氢给体数：
  3
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  N-(1-adamantyl)-2-[3-[(2R)-2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-[3-(hydroxymethyl)-4-phenylmethoxyphenyl]ethyl]amino]propyl]phenyl]acetamide 在 palladium on activated charcoal 甲酸铵 作用下， 以 乙醇 为溶剂， 以100%的产率得到N-(1-adamantyl)-2-{3-[(2R)-2-({(2R)-2-{[tert-butyl(dimethyl)silyl]oxy}-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl}amino)propyl]phenyl}acetamide
  参考文献：
  名称：

  The discovery of adamantyl-derived, inhaled, long acting β2-adrenoreceptor agonists

  摘要：

  The design and pro. le of a series of adamantyl-containing long acting beta(2)-adrenoreceptor agonists are described. An optimal pharmacokinetic profile of low oral bioavailability was combined with a strong pharmacology pro. le when assessed using a guinea pig trachea tissue model. A focus was then placed on developing a robust synthetic route to ensure rapid delivery of material for clinical trials. (c) 2008 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2008.01.034

文献信息

• The discovery of adamantyl-derived, inhaled, long acting β2-adrenoreceptor agonists
  作者：Alan D. Brown、Mark E. Bunnage、Paul A. Glossop、Kim James、Rhys Jones、Charlotte A.L. Lane、Russell A. Lewthwaite、Simon Mantell、Christelle Perros-Huguet、David A. Price、Mike Trevethick、Rob Webster

  DOI：10.1016/j.bmcl.2008.01.034

  日期：2008.2

  The design and pro. le of a series of adamantyl-containing long acting beta(2)-adrenoreceptor agonists are described. An optimal pharmacokinetic profile of low oral bioavailability was combined with a strong pharmacology pro. le when assessed using a guinea pig trachea tissue model. A focus was then placed on developing a robust synthetic route to ensure rapid delivery of material for clinical trials. (c) 2008 Elsevier Ltd. All rights reserved.