1-Benzyl-2-phenylpyridin-1-ium-3-olate | 878287-77-5

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡啶及其衍生物
• 英文名称: 1-Benzyl-2-phenylpyridin-1-ium-3-olate
• CAS: 878287-77-5
• 化学式: C₁₈H₁₅NO
• 分子量: 261.323
• InChiKey: FGDSYFJOXKSBKI-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.5
• 重原子数：
  20
• 可旋转键数：
  3
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.06
• 拓扑面积：
  26.9
• 氢给体数：
  0
• 氢受体数：
  1

反应信息

• 作为反应物：
  描述：

  1-Benzyl-2-phenylpyridin-1-ium-3-olate 在 palladium on activated charcoal sodium tetrahydroborate 、 氢气 、 甲酸铵 、 对甲苯磺酸 作用下， 以 1,4-二氧六环 、 甲醇 、 乙醇 、 乙酸乙酯 、 甲苯 为溶剂， 生成 (1R*,2R*,5S*,6R*)-2-Amino-6-(tert-butoxycarbonyl)-1-phenyl-8-azabicyclo[3.2.1]octane
  参考文献：
  名称：

  Synthesis and structure–activity relationships of 8-azabicyclo[3.2.1]octane benzylamine NK1 antagonists

  摘要：

  A series of 8-azabicyclo[3.2.1]octane amine hNK(1) antagonists has been investigated and structure-activity relationships of the benzylamine and 6-exo substituents described. Acidic substituents at C6 give a series of high affinity compounds for hNK1,with selectivity over the hERG channel. (c) 2005 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2005.11.026
• 作为产物：
  描述：

  3-羟基-2-苯基吡啶 、 溴甲苯 以 甲苯 为溶剂， 生成 1-Benzyl-2-phenylpyridin-1-ium-3-olate
  参考文献：
  名称：

  Synthesis and structure–activity relationships of 8-azabicyclo[3.2.1]octane benzylamine NK1 antagonists

  摘要：

  A series of 8-azabicyclo[3.2.1]octane amine hNK(1) antagonists has been investigated and structure-activity relationships of the benzylamine and 6-exo substituents described. Acidic substituents at C6 give a series of high affinity compounds for hNK1,with selectivity over the hERG channel. (c) 2005 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2005.11.026

文献信息

• Synthesis and structure–activity relationships of 8-azabicyclo[3.2.1]octane benzylamine NK1 antagonists
  作者：Christopher G. Thomson、Emma Carlson、Gary G. Chicchi、Janusz J. Kulagowski、Marc M. Kurtz、Christopher J. Swain、Kwei-Lan C. Tsao、Alan Wheeldon

  DOI：10.1016/j.bmcl.2005.11.026

  日期：2006.2

  A series of 8-azabicyclo[3.2.1]octane amine hNK(1) antagonists has been investigated and structure-activity relationships of the benzylamine and 6-exo substituents described. Acidic substituents at C6 give a series of high affinity compounds for hNK1,with selectivity over the hERG channel. (c) 2005 Elsevier Ltd. All rights reserved.