(1S)-5-(triazol-2-yl)-2,3-dihydro-1H-inden-1-ol | 1454682-31-5

• 分子结构分类: 有机化合物 - 苯类化合物 - 茚满类
• 英文名称: (1S)-5-(triazol-2-yl)-2,3-dihydro-1H-inden-1-ol
• CAS: 1454682-31-5
• 化学式: C₁₁H₁₁N₃O
• 分子量: 201.228
• InChiKey: KBPXHFUGZXIHDO-NSHDSACASA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.4
• 重原子数：
  15
• 可旋转键数：
  1
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.27
• 拓扑面积：
  50.9
• 氢给体数：
  1
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  (1S)-5-(triazol-2-yl)-2,3-dihydro-1H-inden-1-ol 在 lithium aluminium tetrahydride 、 叠氮磷酸二苯酯 、 1,8-二氮杂双环[5.4.0]十一碳-7-烯 作用下， 以 2-甲基四氢呋喃 为溶剂， 反应 0.5h， 生成 (1R)-5-(triazol-2-yl)-2,3-dihydro-1H-inden-1-amine
  参考文献：
  名称：

  Identification of potent, selective, CNS-targeted inverse agonists of the ghrelin receptor

  摘要：

  The optimization for selectivity and central receptor occupancy for a series of spirocyclic azetidine-piperidine inverse agonists of the ghrelin receptor is described. Decreased mAChR muscarinic M2 binding was achieved by use of a chiral indane in place of a substituted benzylic group. Compounds with desirable balance of human in vitro clearance and ex vivo central receptor occupancy were discovered by incorporation of heterocycles. Specifically, heteroaryl rings with nitrogen(s) vicinal to the indane linkage provided the most attractive overall properties. (C) 2013 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2013.07.044
• 作为产物：
  描述：

  5-(2H-1,2,3-triazol-2-yl)-2,3-dihydro-1H-inden-1-one 在 硼烷四氢呋喃络合物 作用下， 以 四氢呋喃 为溶剂， 反应 2.5h， 以94%的产率得到(1S)-5-(triazol-2-yl)-2,3-dihydro-1H-inden-1-ol
  参考文献：
  名称：

  Identification of potent, selective, CNS-targeted inverse agonists of the ghrelin receptor

  摘要：

  The optimization for selectivity and central receptor occupancy for a series of spirocyclic azetidine-piperidine inverse agonists of the ghrelin receptor is described. Decreased mAChR muscarinic M2 binding was achieved by use of a chiral indane in place of a substituted benzylic group. Compounds with desirable balance of human in vitro clearance and ex vivo central receptor occupancy were discovered by incorporation of heterocycles. Specifically, heteroaryl rings with nitrogen(s) vicinal to the indane linkage provided the most attractive overall properties. (C) 2013 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2013.07.044