| 1143526-16-2

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑烷类
• CAS: 1143526-16-2
• 化学式: C₂₇H₃₃Cl₂N₃O
• 分子量: 486.485
• InChiKey: AZNULRVGQUUBEV-UHFFFAOYSA-N

物化性质

• 沸点：
  629.7±55.0 °C(predicted)
• 密度：
  1.29±0.1 g/cm3(Temp: 20 °C; Press: 760 Torr)(predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  5.83
• 重原子数：
  33.0
• 可旋转键数：
  4.0
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.52
• 拓扑面积：
  26.79
• 氢给体数：
  0.0
• 氢受体数：
  3.0

反应信息

• 作为反应物：
  描述：

  、 正丁胺 以 乙醇 为溶剂， 生成 3-[2-(Butylamino)ethyl]-8-(6,7-dichloro-4,4-dimethyl-1,2,3,4-tetrahydronaphthalen-1-yl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
  参考文献：
  名称：

  Synthesis and structure–activity relationships of N-substituted spiropiperidines as nociceptin receptor ligands: Part 2

  摘要：

  A series of N-8 substituted analogs based upon the spiropiperidine core of the original lead compound 1 was synthesized. This lead has been elaborated to compounds to give compounds 2 and 3 (R = H) that exhibited high NOP binding affinity as well as selectivity against other known opioid receptors. These two series have been further functionalized at the amido nitrogen. The synthesis and structure-activity relationship (SAR) of these and related compounds are discussed. (C) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2008.12.092
• 作为产物：
  描述：

  8-(6-Chloro-4,4-dimethyl-1,2,3,4-tetrahydro-naphthalen-1-yl)-1-phenyl-1,3,8-triaza-spiro[4.5]decan-4-one 、 1-溴-2-氯乙烷 在 sodium hydroxide 、 四丁基硫酸氢铵 、 potassium carbonate 作用下， 以 甲苯 为溶剂， 生成
  参考文献：
  名称：

  Synthesis and structure–activity relationships of N-substituted spiropiperidines as nociceptin receptor ligands: Part 2

  摘要：

  A series of N-8 substituted analogs based upon the spiropiperidine core of the original lead compound 1 was synthesized. This lead has been elaborated to compounds to give compounds 2 and 3 (R = H) that exhibited high NOP binding affinity as well as selectivity against other known opioid receptors. These two series have been further functionalized at the amido nitrogen. The synthesis and structure-activity relationship (SAR) of these and related compounds are discussed. (C) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2008.12.092