| 1258604-51-1

• 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
• CAS: 1258604-51-1
• 化学式: C₂₁H₁₉Cl₂N₂O₃*I
• 分子量: 545.204
• InChiKey: IPUGNEQXJPQBIA-UHFFFAOYSA-M

计算性质

• 辛醇/水分配系数(LogP)：
  1.58
• 重原子数：
  29.0
• 可旋转键数：
  6.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.19
• 拓扑面积：
  52.3
• 氢给体数：
  0.0
• 氢受体数：
  4.0

反应信息

• 作为反应物：
  描述：

  在 sodium cyanoborohydride 、 溶剂黄146 作用下， 以 乙醇 为溶剂， 反应 3.0h， 生成 2',6'-dichloro-1-(4-methoxy-benzyl)-1,2,3,4,5,6-hexahydro-[3,3']bipyridinyl-5-carboxylic acid ethyl ester 、 2',6'-dichloro-1-(4-methoxy-benzyl)-1,2,3,4,5,6-hexahydro-[3,3']bipyridinyl-5-carboxylic acid ethyl ester
  参考文献：
  名称：

  Synthesis of a cytisine/epibatidine hybrid: a radical approach

  摘要：

  With the aim of developing a new ligand of neuronal nicotinic receptors (nAChRs) ionic and radical routes to the synthesis of a cytisine/epibatidine hybrid were studied The key step of the convergent synthesis was an unprecedented intramolecular coupling between a primary radical and a pyridine heterocycle The target compound 6 11-diaza was formed with its 4 11-diaza regioisomer (611 ''/411 '' 70/30) Both compounds exhibited a nanomolar affinity at the alpha(4)beta(2) nAChR subtype slightly better for the unexpected regioisomer [K-1 (nM) target compound and its regiolsomer 3 5 and 0 5 nM respectively] (C) 2010 Elsevier Ltd All rights reserved

  DOI：

  10.1016/j.tet.2010.09.079
• 作为产物：
  描述：

  2',6'-dichloro-[3,3']bipyridinyl-5-carboxylic acid ethyl ester 、 4-甲氧基氯苄 在 potassium iodide 作用下， 以 乙腈 为溶剂， 反应 5.0h， 以98%的产率得到
  参考文献：
  名称：

  Synthesis of a cytisine/epibatidine hybrid: a radical approach

  摘要：

  With the aim of developing a new ligand of neuronal nicotinic receptors (nAChRs) ionic and radical routes to the synthesis of a cytisine/epibatidine hybrid were studied The key step of the convergent synthesis was an unprecedented intramolecular coupling between a primary radical and a pyridine heterocycle The target compound 6 11-diaza was formed with its 4 11-diaza regioisomer (611 ''/411 '' 70/30) Both compounds exhibited a nanomolar affinity at the alpha(4)beta(2) nAChR subtype slightly better for the unexpected regioisomer [K-1 (nM) target compound and its regiolsomer 3 5 and 0 5 nM respectively] (C) 2010 Elsevier Ltd All rights reserved

  DOI：

  10.1016/j.tet.2010.09.079