1-Adamantyl(2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone | 897544-91-1

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯氮卓类
• 英文名称: 1-Adamantyl(2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone
• CAS: 897544-91-1
• 化学式: C₂₁H₂₇NO
• 分子量: 309.451
• InChiKey: PHDZLFSZSWZIQD-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.6
• 重原子数：
  23
• 可旋转键数：
  1
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.67
• 拓扑面积：
  20.3
• 氢给体数：
  0
• 氢受体数：
  1

反应信息

• 作为产物：
  描述：

  2,3,4,5-四氢-1H-苯并[b]氮杂卓 、 金刚烷酰氯 在 N,N-二异丙基乙胺 作用下， 以 二氯甲烷 为溶剂， 反应 4.0h， 生成 1-Adamantyl(2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone
  参考文献：
  名称：

  Highly potent and selective cannabinoid receptor 2 agonists: Initial hit optimization of an adamantyl hit series identified from high-through-put screening

  摘要：

  A series of highly potent & selective adamantane derived CB2 agonists was identified in a high-through-put screen. A SAR was established and physicochemical properties were significantly improved. This was accompanied by potency of the compounds on the Q63R variant and varying beta-arrestin data which will support the insight into their relevance for the in vivo situation. (C) 2013 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2013.01.044

文献信息

• Highly potent and selective cannabinoid receptor 2 agonists: Initial hit optimization of an adamantyl hit series identified from high-through-put screening
  作者：Matthias Nettekoven、Jürgen Fingerle、Uwe Grether、Sabine Grüner、Atsushi Kimbara、Bernd Püllmann、Mark Rogers-Evans、Stephan Röver、Franz Schuler、Tanja Schulz-Gasch、Christoph Ullmer

  DOI：10.1016/j.bmcl.2013.01.044

  日期：2013.3

  A series of highly potent & selective adamantane derived CB2 agonists was identified in a high-through-put screen. A SAR was established and physicochemical properties were significantly improved. This was accompanied by potency of the compounds on the Q63R variant and varying beta-arrestin data which will support the insight into their relevance for the in vivo situation. (C) 2013 Elsevier Ltd. All rights reserved.