| 1413938-88-1

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• CAS: 1413938-88-1
• 化学式: C₁₃H₁₃Cl₂NO
• 分子量: 270.158
• InChiKey: JCCGXJXVOUQPRH-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.5
• 重原子数：
  17.0
• 可旋转键数：
  1.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.31
• 拓扑面积：
  20.31
• 氢给体数：
  0.0
• 氢受体数：
  1.0

反应信息

• 作为反应物：
  描述：

  在 lithium aluminium tetrahydride 、 1-氯乙基氯甲酸酯 作用下， 以 四氢呋喃 、 甲苯 为溶剂， 反应 1.0h， 生成 (3S)-3-(3,4-dichlorophenyl)-2,3,4,7-tetrahydro-1H-azepine
  参考文献：
  名称：

  Azepines and Piperidines with Dual Norepinephrine Dopamine Uptake Inhibition and Antidepressant Activity

  摘要：

  Herein, we describe the discovery of inhibitors of norepinephrine (NET) and dopamine (DAT) transporters with reduced activity relative to serotonin transporters (SERT). Two compounds, 8b and 21a, along with nomifensine were tested in a rodent receptor occupancy study and demonstrated dose-dependent displacement of radiolabeled NET and DAT ligands. These compounds were efficacious in a rat forced swim assay (model of depression) and also had activity in rat spontaneous locomotion assay.

  DOI：

  10.1021/ml300262e
• 作为产物：
  描述：

  ethyl 2-(3,4-dichlorophenyl)pent-4-enoate 在 RuCl2(1,3-dimesityl-imidazolidin-2-yl)(PCy3)(=CHPh) 、 2-氯-1-甲基吡啶碘化物 、 水 、 三乙胺 、 lithium hydroxide 作用下， 以 甲醇 、 二氯甲烷 、 甲苯 为溶剂， 反应 3.0h， 生成
  参考文献：
  名称：

  Azepines and Piperidines with Dual Norepinephrine Dopamine Uptake Inhibition and Antidepressant Activity

  摘要：

  Herein, we describe the discovery of inhibitors of norepinephrine (NET) and dopamine (DAT) transporters with reduced activity relative to serotonin transporters (SERT). Two compounds, 8b and 21a, along with nomifensine were tested in a rodent receptor occupancy study and demonstrated dose-dependent displacement of radiolabeled NET and DAT ligands. These compounds were efficacious in a rat forced swim assay (model of depression) and also had activity in rat spontaneous locomotion assay.

  DOI：

  10.1021/ml300262e