{(1R,2S)-1-[3-(4-Chloro-benzyl)-8-aza-bicyclo[3.2.1]octane-8-carbonyl]-2-hydroxy-propyl}-carbamic acid tert-butyl ester | 617714-62-2

• 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: {(1R,2S)-1-[3-(4-Chloro-benzyl)-8-aza-bicyclo[3.2.1]octane-8-carbonyl]-2-hydroxy-propyl}-carbamic acid tert-butyl ester
• CAS: 617714-62-2
• 化学式: C₂₃H₃₃ClN₂O₄
• 分子量: 436.979
• InChiKey: JUXWNFDQYTYPOY-HAUJPHHZSA-N

物化性质

• 沸点：
  601.7±55.0 °C(Predicted)
• 密度：
  1.208±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.93
• 重原子数：
  30.0
• 可旋转键数：
  5.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.65
• 拓扑面积：
  78.87
• 氢给体数：
  2.0
• 氢受体数：
  4.0

反应信息

• 作为反应物：
  描述：

  {(1R,2S)-1-[3-(4-Chloro-benzyl)-8-aza-bicyclo[3.2.1]octane-8-carbonyl]-2-hydroxy-propyl}-carbamic acid tert-butyl ester 在 硼烷 作用下， 以 四氢呋喃 为溶剂， 生成 {(1S,2S)-1-[3-(4-Chloro-benzyl)-8-aza-bicyclo[3.2.1]oct-8-ylmethyl]-2-hydroxy-propyl}-carbamic acid tert-butyl ester
  参考文献：
  名称：

  Design and synthesis of novel CCR3 antagonists

  摘要：

  As part of our investigation into the development of potent CCR3 antagonists, a series of piperidine analogues was designed and prepared. Exploration of the piperidine core examined both the basicity and the location of a nitrogen, as well as conformational variants. The bicyclo-piperidine 24c was found to be the most potent inhibitor of CCR3 with an IC50 of 0.0082 muM in the binding assay and 0.0024 muM in the chemotaxis assay. (C) 2003 Published by Elsevier Ltd.

  DOI：

  10.1016/s0960-894x(03)00748-0
• 作为产物：
  描述：

  3-(4-chloro-benzyl)-8-aza-bicyclo[3.2.1]octane-8-carboxylic acid tert-butyl ester 在 盐酸-N-乙基-Nˊ-(3-二甲氨基丙基)碳二亚胺 、 三氟乙酸 作用下， 以 二氯甲烷 为溶剂， 生成 {(1R,2S)-1-[3-(4-Chloro-benzyl)-8-aza-bicyclo[3.2.1]octane-8-carbonyl]-2-hydroxy-propyl}-carbamic acid tert-butyl ester
  参考文献：
  名称：

  Design and synthesis of novel CCR3 antagonists

  摘要：

  As part of our investigation into the development of potent CCR3 antagonists, a series of piperidine analogues was designed and prepared. Exploration of the piperidine core examined both the basicity and the location of a nitrogen, as well as conformational variants. The bicyclo-piperidine 24c was found to be the most potent inhibitor of CCR3 with an IC50 of 0.0082 muM in the binding assay and 0.0024 muM in the chemotaxis assay. (C) 2003 Published by Elsevier Ltd.

  DOI：

  10.1016/s0960-894x(03)00748-0