cis-2-[6-(4-methoxyphenyl)pyridazin-3-yl]-5-methyloctahydro-pyrrolo[3,4-c]pyrrole p-toluenesulfonate | 1173179-48-0

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二嗪类
• 英文名称: cis-2-[6-(4-methoxyphenyl)pyridazin-3-yl]-5-methyloctahydro-pyrrolo[3,4-c]pyrrole p-toluenesulfonate
• 英文别名: (3aR,6aS)-5-[6-(4-methoxyphenyl)pyridazin-3-yl]-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;4-methylbenzenesulfonic acid
• CAS: 1173179-48-0
• 化学式: C₇H₈O₃S*C₁₈H₂₂N₄O
• 分子量: 482.604
• InChiKey: VBLZFRIZOVOAOP-KBGJBQQCSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.39
• 重原子数：
  34
• 可旋转键数：
  4
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.36
• 拓扑面积：
  104
• 氢给体数：
  1
• 氢受体数：
  8

反应信息

• 作为产物：
  描述：

  cis-2-[6-(4-methoxyphenyl)pyridazin-3-yl]-5-methyloctahydro-pyrrolo[3,4-c]pyrrole 、 对甲苯磺酸 以 乙醇 、 乙酸乙酯 为溶剂， 以141 mg的产率得到cis-2-[6-(4-methoxyphenyl)pyridazin-3-yl]-5-methyloctahydro-pyrrolo[3,4-c]pyrrole p-toluenesulfonate
  参考文献：
  名称：

  Octahydropyrrolo[3,4-c]pyrrole: A Diamine Scaffold for Construction of Either α4β2 or α7-Selective Nicotinic Acetylcholine Receptor (nAChR) Ligands. Substitutions that Switch Subtype Selectivity

  摘要：

  A series of 5-(pyridine-3-yl)octahydropyrrolo[3,4-c]pyrroles have been prepared that exhibit high affinity to alpha 4 beta 2 and/or alpha 7 nicotinic acetylcholine receptors (nAChRs). Simple substitution patterns have been identified that allow construction of ligands that are highly selective for either nAChR subtype. The effects of substitution on subtype selectivity provide some insight into the differences in the ligand binding domains of the alpha 4 beta 2 and alpha 7 receptors, especially in regions removed from the cation binding pocket.

  DOI：

  10.1021/jm900249k