7-氧代-3-氮杂二环[3.3.1]壬烷-3-羧酸叔丁酯 | 909135-31-5

• 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: 7-氧代-3-氮杂二环[3.3.1]壬烷-3-羧酸叔丁酯
• 英文名称: tert-butyl 7-oxo-3-azabicyclo[3.3.1]nonane-3-carboxylate
• CAS: 909135-31-5
• 化学式: C₁₃H₂₁NO₃
• 分子量: 239.315
• InChiKey: KJQIEALHEWUCMM-UHFFFAOYSA-N

物化性质

• 沸点：
  342.9±35.0 °C(Predicted)
• 密度：
  1.110±0.06 g/cm3 (20 ºC 760 Torr)

计算性质

• 辛醇/水分配系数(LogP)：
  1.2
• 重原子数：
  17
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.85
• 拓扑面积：
  46.6
• 氢给体数：
  0
• 氢受体数：
  3

安全信息

• 海关编码：
  2933990090

反应信息

• 作为反应物：
  描述：

  7-氧代-3-氮杂二环[3.3.1]壬烷-3-羧酸叔丁酯 在 1,1'-双(二苯基膦)二茂铁 、 potassium acetate 、 lithium hexamethyldisilazane 作用下， 以 四氢呋喃 、 1,4-二氧六环 为溶剂， 反应 21.0h， 生成 tert-butyl 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-azabicyclo[3.3.1]non-7-ene-3-carboxylate
  参考文献：
  名称：

  Structure–Activity Studies of 7-Heteroaryl-3-azabicyclo[3.3.1]non-6-enes: A Novel Class of Highly Potent Nicotinic Receptor Ligands

  摘要：

  The potential for nicotinic ligands with affinity for the alpha 4 beta 2 or alpha 7 subtypes to treat such diverse diseases as nicotine addiction, neuropathic pain, and neurodegenerative and cognitive disorders has been exhibited clinically for several compounds while preclinical activity in relevant in vivo models has been demonstrated for many more. For several therapeutic programs, we sought nicotinic ligands with various combinations of affinity and function across both subtypes, with an emphasis on dual alpha 4 beta 2-alpha 7 ligands, to explore, the possibility of synergistic effects. We report here the structure-activity relationships (SAR) for a novel series of 7-heteroaryl-3-azabicyclo[3.3.1]non-6-enes and characterize many of the analogues for activity at multiple nicotinic subtypes.

  DOI：

  10.1021/jm3011299
• 作为产物：
  描述：

  spiro[7-azabicyclo[3.3.1]nonane-3.2'-[1,3]dioxolane] 在 4-二甲氨基吡啶 、 对甲苯磺酸 、 三乙胺 作用下， 以 乙醇 、 二氯甲烷 、 丙酮 为溶剂， 生成 7-氧代-3-氮杂二环[3.3.1]壬烷-3-羧酸叔丁酯
  参考文献：
  名称：

  Structure–Activity Studies of 7-Heteroaryl-3-azabicyclo[3.3.1]non-6-enes: A Novel Class of Highly Potent Nicotinic Receptor Ligands

  摘要：

  The potential for nicotinic ligands with affinity for the alpha 4 beta 2 or alpha 7 subtypes to treat such diverse diseases as nicotine addiction, neuropathic pain, and neurodegenerative and cognitive disorders has been exhibited clinically for several compounds while preclinical activity in relevant in vivo models has been demonstrated for many more. For several therapeutic programs, we sought nicotinic ligands with various combinations of affinity and function across both subtypes, with an emphasis on dual alpha 4 beta 2-alpha 7 ligands, to explore, the possibility of synergistic effects. We report here the structure-activity relationships (SAR) for a novel series of 7-heteroaryl-3-azabicyclo[3.3.1]non-6-enes and characterize many of the analogues for activity at multiple nicotinic subtypes.

  DOI：

  10.1021/jm3011299

文献信息

• [EN] NOVEL QUINOLINE COMPOUNDS FOR THE TREATMENT OF AUTOIMMUNE DISEASE<br/>[FR] NOUVEAUX COMPOSÉS DE QUINOLÉINE POUR LE TRAITEMENT D'UNE MALADIE AUTO-IMMUNE
  申请人：HOFFMANN LA ROCHE

  公开号：WO2021048200A1

  公开（公告）日：2021-03-18

  The present invention relates to compounds of formula (I), (I), wherein R1, R2 and R3 are as described herein, and their pharmaceutically acceptable salt, enantiomer or diastereomer thereof, and compositions including the compounds and methods of using the compounds.

  本发明涉及式(I)的化合物，其中R1、R2和R3如本文所述，以及其药用可接受的盐、对映体或非对映异构体，以及包括这些化合物的组合物和使用这些化合物的方法。
• Azabicycloalkane Derivatives Useful as Nicotinic Acetylcholine Receptor Agonists
  申请人：Martin Fionna Mitchell

  公开号：US20080261999A1

  公开（公告）日：2008-10-23

  Compounds of the formula I or a pharmaceutically acceptable salt thereof: processes for their preparation, pharmaceutical compositions which contain them and their uses in therapy.

  公式I的化合物或其药学上可接受的盐：制备它们的过程，包含它们的制药组合物以及它们在治疗中的用途。
• WO2006/96358
  申请人：——

  公开号：——

  公开（公告）日：——
• AZABICYCLOALKANE DERIVATIVES USEFUL AS NICOTINIC ACETYLCHOLINE RECEPTOR AGONISTS
  申请人：Eli Lilly & Company

  公开号：EP1858857B1

  公开（公告）日：2010-12-08