1-(3-((4-aminopiperidin-1-yl)methyl)-9-azabicyclo[3.3.1]non-2-en-9-yl)ethan-1-one | 1011533-15-5

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 哌啶类
• 英文名称: 1-(3-((4-aminopiperidin-1-yl)methyl)-9-azabicyclo[3.3.1]non-2-en-9-yl)ethan-1-one
• CAS: 1011533-15-5
• 化学式: C₁₆H₂₇N₃O
• 分子量: 277.41
• InChiKey: XKFYLUBLHLEIEA-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.51
• 重原子数：
  20.0
• 可旋转键数：
  2.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.81
• 拓扑面积：
  49.57
• 氢给体数：
  1.0
• 氢受体数：
  3.0

反应信息

• 作为反应物：
  描述：

  1-(3-((4-aminopiperidin-1-yl)methyl)-9-azabicyclo[3.3.1]non-2-en-9-yl)ethan-1-one 、 7-氯-2,4-双(三氟甲基)-[1,8]萘啶 在 N,N-二异丙基乙胺 作用下， 以 N-甲基吡咯烷酮 为溶剂， 以71%的产率得到1-[3-[[4-[[5,7-Bis(trifluoromethyl)-1,8-naphthyridin-2-yl]amino]piperidin-1-yl]methyl]-9-azabicyclo[3.3.1]non-2-en-9-yl]ethanone
  参考文献：
  名称：

  Development of CXCR3 antagonists. Part 4: Discovery of 2-amino-(4-tropinyl)quinolines

  摘要：

  The synthesis and biological evaluation of a novel series of 2-aminoquinoline substituted piperidines and tropanes incorporating a homotropene moiety is herein described. The series exhibits potent antagonism of the CXCR3 receptor and superior physicochemical properties. Compound 24d was found to be orally bioavailable, and PK/PD studies suggested it as a suitable tool for studying the role of CXCR3 in models of disease. (c) 2007 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2007.11.075
• 作为产物：
  描述：

  在 三氟乙酸 作用下， 以 二氯甲烷 为溶剂， 以100%的产率得到1-(3-((4-aminopiperidin-1-yl)methyl)-9-azabicyclo[3.3.1]non-2-en-9-yl)ethan-1-one
  参考文献：
  名称：

  Development of CXCR3 antagonists. Part 4: Discovery of 2-amino-(4-tropinyl)quinolines

  摘要：

  The synthesis and biological evaluation of a novel series of 2-aminoquinoline substituted piperidines and tropanes incorporating a homotropene moiety is herein described. The series exhibits potent antagonism of the CXCR3 receptor and superior physicochemical properties. Compound 24d was found to be orally bioavailable, and PK/PD studies suggested it as a suitable tool for studying the role of CXCR3 in models of disease. (c) 2007 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2007.11.075