4-(3,8-二氮杂双环[3.2.1]-8-辛基)-1-哌啶羧酸1,1-二甲基乙基酯 | 1120214-86-9

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 哌啶类
• 中文名称: 4-(3,8-二氮杂双环[3.2.1]-8-辛基)-1-哌啶羧酸1,1-二甲基乙基酯
• 英文名称: tert-Butyl 4-(3,8-diazabicyclo[3.2.1]octan-8-yl)piperidine-1-carboxylate
• CAS: 1120214-86-9
• 化学式: C₁₆H₂₉N₃O₂
• 分子量: 295.425
• InChiKey: SYHFFGHGMBRCEP-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.7
• 重原子数：
  21
• 可旋转键数：
  3
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.94
• 拓扑面积：
  44.8
• 氢给体数：
  1
• 氢受体数：
  4

安全信息

• 海关编码：
  2933990090

反应信息

• 作为反应物：
  描述：

  4-(3,8-二氮杂双环[3.2.1]-8-辛基)-1-哌啶羧酸1,1-二甲基乙基酯 、 二苯氯甲烷 在 sodium carbonate 、 sodium iodide 作用下， 以 乙腈 为溶剂， 以100%的产率得到tert-butyl 4-(3-benzhydryl-3,8-diazabicyclo[3.2.1]octan-8-yl)piperidine-1-carboxylate
  参考文献：
  名称：

  The design and discovery of novel amide CCR5 antagonists

  摘要：

  The synthesis of a range of novel amine-containing structures and their primary potency as inhibitors of HIV-1 fusion via blocking of the CCR5 receptor is described. The development of the medicinal chemistry strategy and SAR's which led to the identification of the piperidine amide compounds 33 and 36 as excellent leads for further evaluation is described, along with key physicochemical data which highlighted their lead potential. (C) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2009.01.012
• 作为产物：
  描述：

  tert-butyl 4-(3-benzyl-3,8-diazabicyclo[3.2.1]octan-8-yl)piperidine-1-carboxylate 在 10% Pd/C 、 氢气 作用下， 以 乙醇 为溶剂， 60.0 ℃ 、413.69 kPa 条件下， 以62%的产率得到4-(3,8-二氮杂双环[3.2.1]-8-辛基)-1-哌啶羧酸1,1-二甲基乙基酯
  参考文献：
  名称：

  The design and discovery of novel amide CCR5 antagonists

  摘要：

  The synthesis of a range of novel amine-containing structures and their primary potency as inhibitors of HIV-1 fusion via blocking of the CCR5 receptor is described. The development of the medicinal chemistry strategy and SAR's which led to the identification of the piperidine amide compounds 33 and 36 as excellent leads for further evaluation is described, along with key physicochemical data which highlighted their lead potential. (C) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2009.01.012

文献信息

• The design and discovery of novel amide CCR5 antagonists
  作者：David C. Pryde、Martin Corless、David R. Fenwick、Helen J. Mason、Blanda C. Stammen、Peter T. Stephenson、David Ellis、David Bachelor、David Gordon、Christopher G. Barber、Anthony Wood、Donald S. Middleton、David C. Blakemore、Gemma C. Parsons、Rachel Eastwood、Michelle Y. Platts、Keith Statham、Kerry A. Paradowski、Catherine Burt、Wolfgang Klute

  DOI：10.1016/j.bmcl.2009.01.012

  日期：2009.2

  The synthesis of a range of novel amine-containing structures and their primary potency as inhibitors of HIV-1 fusion via blocking of the CCR5 receptor is described. The development of the medicinal chemistry strategy and SAR's which led to the identification of the piperidine amide compounds 33 and 36 as excellent leads for further evaluation is described, along with key physicochemical data which highlighted their lead potential. (C) 2009 Elsevier Ltd. All rights reserved.