USC-J401 | 1309955-32-5

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二嗪烷类
• 英文名称: USC-J401
• 英文别名: 7-methoxy-2-[4-(4-(2-methoxyphenyl)piperazin-1-yl)butyl]-2,3,4,5-tetrahydrobenzo[c]azepin-1-one；7-methoxy-2-(4-(4-(2-methoxyphenyl)piperazin-1-yl)butyl)-2,3,4,5-tetrahydro-1H-benzo[c]azepin-1-one；7-methoxy-2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-4,5-dihydro-3H-2-benzazepin-1-one
• CAS: 1309955-32-5
• 化学式: C₂₆H₃₅N₃O₃
• 分子量: 437.582
• InChiKey: OLFPBASVCZUWSQ-UHFFFAOYSA-N

物化性质

• 熔点：
  87-89 °C(Solvent: Cyclohexane)
• 沸点：
  622.5±55.0 °C(predicted)
• 密度：
  1.125±0.06 g/cm3(Temp: 20 °C; Press: 760 Torr)(predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  4.1
• 重原子数：
  32
• 可旋转键数：
  8
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  45.2
• 氢给体数：
  0
• 氢受体数：
  5

反应信息

• 作为产物：
  描述：

  7-甲氧基-2,3,4,5-四氢-1H-2-苯并氮杂卓-1-酮 在 sodium hydride 、 potassium carbonate 作用下， 以 4-甲基-2-戊酮 、 苯 为溶剂， 反应 50.0h， 生成 USC-J401
  参考文献：
  名称：

  Aromatic ring functionalization of benzolactam derivatives: New potent dopamine D3 receptor ligands

  摘要：

  Since the discovery of the dopamine D-3 receptor, an intensive effort has been directed toward the development of potent and selective ligands in order to elucidate the function and potential therapeutic advantages of targeting D-3 receptors. As a part of our efforts, a novel series of substituted benzolactams derivatives was synthesized mostly through palladium-catalyzed reactions. Their affinities on D-1-D-4 receptors were evaluated and the data led us to highly potent D-3 ligands, some of them highly selective for D-3 receptor, compared to the related dopamine receptor subtypes. Functional D-3 activity assays of the most relevant compounds have been carried out revealing antagonist as well as partial agonist activity. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2010.12.083