(R)-4-(pyrrolidin-3-yloxy)benzonitrile | 900512-39-2

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯酚醚
• 英文名称: (R)-4-(pyrrolidin-3-yloxy)benzonitrile
• 英文别名: 4-[(3R)-pyrrolidin-3-yl]oxybenzonitrile
• CAS: 900512-39-2
• 化学式: C₁₁H₁₂N₂O
• 分子量: 188.229
• InChiKey: CXIIODREQCUPRE-LLVKDONJSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.4
• 重原子数：
  14
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.36
• 拓扑面积：
  45
• 氢给体数：
  1
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  (R)-4-(pyrrolidin-3-yloxy)benzonitrile 、 4-氯-6,7-二甲氧基喹唑啉 在 potassium carbonate 作用下， 以 甲苯 为溶剂， 反应 16.0h， 以58%的产率得到4-{[(3R)-1-(6,7-dimethoxyquinazolin-4-yl)pyrrolidin-3-yl]oxy}benzonitrile
  参考文献：
  名称：

  Discovery of a Series of 6,7-Dimethoxy-4-pyrrolidylquinazoline PDE10A Inhibitors

  摘要：

  A papaverine based pharmacophore model for PDE10A inhibition was generated via SBDD and used to design a library of 4-amino-6,7-dimethoxyquinazolines. From this library emerged an aryl ether pyrrolidyl 6,7-dimethoxyquinazoline series that became the focal point for additional modeling, X-ray, and synthetic efforts toward increasing PDE10A inhibitory potency and selectivity versus PDE3A/B. These efforts culminated in the discovery of 29, a potent and selective brain penetrable inhibitor of PDE10A.

  DOI：

  10.1021/jm060653b
• 作为产物：
  描述：

  在 三氟乙酸 作用下， 以 二氯甲烷 为溶剂， 反应 1.0h， 以0.193 g的产率得到(R)-4-(pyrrolidin-3-yloxy)benzonitrile
  参考文献：
  名称：

  Discovery of a Series of 6,7-Dimethoxy-4-pyrrolidylquinazoline PDE10A Inhibitors

  摘要：

  A papaverine based pharmacophore model for PDE10A inhibition was generated via SBDD and used to design a library of 4-amino-6,7-dimethoxyquinazolines. From this library emerged an aryl ether pyrrolidyl 6,7-dimethoxyquinazoline series that became the focal point for additional modeling, X-ray, and synthetic efforts toward increasing PDE10A inhibitory potency and selectivity versus PDE3A/B. These efforts culminated in the discovery of 29, a potent and selective brain penetrable inhibitor of PDE10A.

  DOI：

  10.1021/jm060653b

文献信息

• Substituted triazole derivatives as oxytocin antagonists
  申请人：Brown Daniel Alan

  公开号：US20060160786A1

  公开（公告）日：2006-07-20

  The present invention relates to substituted triazoles of formula (I), uses thereof, processes for the preparation thereof and compositions containing said compounds. These inhibitors have utility in a variety of therapeutic areas including sexual dysfunction.

  本发明涉及公式（I）的取代三唑化合物，其用途，制备方法以及含有该化合物的组合物。这些抑制剂在包括性功能障碍在内的各种治疗领域具有用途。
• Substituted Triazole Derivatives As Oxytocin Antagonists
  申请人：Brown Alan Daniel

  公开号：US20090253674A1

  公开（公告）日：2009-10-08

  The present invention relates to substituted triazoles of formula (I), uses thereof, processes for the preparation thereof and compositions containing said compounds. These inhibitors have utility in a variety of therapeutic areas including sexual dysfunction.

  本发明涉及公式(I)的取代三唑，其用途、制备过程和含有该化合物的组合物。这些抑制剂在包括性功能障碍在内的多种治疗领域中具有实用性。
• SUBSTITUTED TRIAZOLE DERIVATIVES AS OXYTOCIN ANTAGONISTS
  申请人：Ixchelsis Limited

  公开号：US20150322042A1

  公开（公告）日：2015-11-12

  The present invention relates to substituted triazoles of formula (I), uses thereof, processes for the preparation thereof and compositions containing said compounds. These inhibitors have utility in a variety of therapeutic areas including sexual dysfunction.

  本发明涉及式(I)的取代三唑，以及其用途、制备过程和含有该化合物的组合物。这些抑制剂在包括性功能障碍在内的各种治疗领域中具有实用性。
• US7557131B2
  申请人：——

  公开号：US7557131B2

  公开（公告）日：2009-07-07
• US8207198B2
  申请人：——

  公开号：US8207198B2

  公开（公告）日：2012-06-26