4-(4-{[4-methyl-5-(4-methyl-1,3-oxazol-5-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}butyl)-2-[4-(trifluoromethyl)phenyl]morpholine

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 恶嗪烷类
• 英文名称: 4-(4-{[4-methyl-5-(4-methyl-1,3-oxazol-5-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}butyl)-2-[4-(trifluoromethyl)phenyl]morpholine
• 英文别名: 4-[4-[[4-methyl-5-(4-methyl-1,3-oxazol-5-yl)-1,2,4-triazol-3-yl]sulfanyl]butyl]-2-[4-(trifluoromethyl)phenyl]morpholine
• 化学式: C₂₂H₂₆F₃N₅O₂S
• 分子量: 481.542
• InChiKey: WMFCPIPAGHYFMC-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.6
• 重原子数：
  33
• 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：
  94.5
• 氢给体数：
  0
• 氢受体数：
  10

反应信息

• 作为反应物：
  描述：

  4-(4-{[4-methyl-5-(4-methyl-1,3-oxazol-5-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}butyl)-2-[4-(trifluoromethyl)phenyl]morpholine 在 Chiralcel AD-H (25 × 2 cm), 5 μm 作用下， 生成 (2S)-4-(4-{[4-methyl-5-(4-methyl-1,3-oxazol-5-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}butyl)-2-[4-(trifluoromethyl)phenyl]morpholine 、 (2R)-4-(4-{[4-methyl-5-(4-methyl-1,3-oxazol-5-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}butyl)-2-[4-(trifluoromethyl)phenyl]morpholine
  参考文献：
  名称：

  DOPAMINE D3 RECEPTOR ANTAGONISTS HAVING A MORPHOLINE MOIETY

  摘要：

  该公开提供了式(I)的化合物或其药用盐：该公开还提供了它们的制备方法，用于这些方法的中间体，含有它们的药物组合物，以及它们作为多巴胺D3受体调节剂的用途，例如治疗物质滥用或精神疾病。

  公开号：

  US20180297990A1
• 作为产物：
  描述：

  2-溴-4'-(三氟甲基)苯乙酮 在 sodium tetrahydroborate 、 lithium aluminium tetrahydride 、 乌洛托品 、 potassium tert-butylate 、 sodium carbonate 、 三乙胺 、 sodium iodide 作用下， 以 四氢呋喃 、 甲醇 、 二氯甲烷 、 氯仿 、 N,N-二甲基甲酰胺 为溶剂， 反应 43.5h， 生成 4-(4-{[4-methyl-5-(4-methyl-1,3-oxazol-5-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}butyl)-2-[4-(trifluoromethyl)phenyl]morpholine
  参考文献：
  名称：

  Novel morpholine scaffolds as selective dopamine (DA) D3 receptor antagonists

  摘要：

  A new series of morpholine derivatives has been identified as selective DA D3 receptor antagonists; their in vitro profile and pharmacokinetic data are provided. (C) 2016 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2015.12.081

文献信息

• Dopamine D3 receptor antagonists having a morpholine moiety
  申请人：Indivior UK Limited

  公开号：US10577361B2

  公开（公告）日：2020-03-03

  The disclosure provides compounds of formula (I) or pharmaceutically acceptable salts thereof: The disclosure also provides processes for their preparation, intermediates used in these processes, pharmaceutical compositions containing them, and their use as modulators of dopamine D3 receptors, such as treating substance abuse or psychiatric diseases.

  本公开提供了式(I)化合物或其药学上可接受的盐类：本公开还提供了制备它们的工艺、这些工艺中使用的中间体、含有它们的药物组合物，以及它们作为多巴胺 D3 受体调节剂的用途，如治疗药物滥用或精神疾病。
• [EN] DOPAMINE D3 RECEPTOR ANTAGONISTS HAVING A MORPHOLINE MOIETY<br/>[FR] ANTAGONISTES DU RÉCEPTEUR D3 DE LA DOPAMINE AYANT UN FRAGMENT MORPHOLINE
  申请人：INDIVIOR UK LTD

  公开号：WO2017064488A1

  公开（公告）日：2017-04-20

  The disclosure provides compounds of formula (I) or pharmaceutically acceptable salts thereof: The disclosure also provides processes for their preparation, intermediates used in these processes, pharmaceutical compositions containing them, and their use as modulators of dopamine D3 receptors, such as treating substance abuse or psychiatric diseases.
• Novel morpholine scaffolds as selective dopamine (DA) D3 receptor antagonists
  作者：Fabrizio Micheli、Susanna Cremonesi、Teresa Semeraro、Luca Tarsi、Silvia Tomelleri、Paolo Cavanni、Beatrice Oliosi、Elisabetta Perdonà、Anna Sava、Laura Zonzini、Aldo Feriani、Simone Braggio、Christian Heidbreder

  DOI：10.1016/j.bmcl.2015.12.081

  日期：2016.2

  A new series of morpholine derivatives has been identified as selective DA D3 receptor antagonists; their in vitro profile and pharmacokinetic data are provided. (C) 2016 Elsevier Ltd. All rights reserved.
• DOPAMINE D3 RECEPTOR ANTAGONISTS HAVING A MORPHOLINE MOIETY
  申请人：Indivior UK Limited

  公开号：US20180297990A1

  公开（公告）日：2018-10-18

  The disclosure provides compounds of formula (I) or pharmaceutically acceptable salts thereof: The disclosure also provides processes for their preparation, intermediates used in these processes, pharmaceutical compositions containing them, and their use as modulators of dopamine D 3 receptors, such as treating substance abuse or psychiatric diseases.

  该公开提供了式(I)的化合物或其药用盐：该公开还提供了它们的制备方法，用于这些方法的中间体，含有它们的药物组合物，以及它们作为多巴胺D3受体调节剂的用途，例如治疗物质滥用或精神疾病。