| 1567816-04-9

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• CAS: 1567816-04-9
• 化学式: C₁₄H₁₆Cl₂N₂O
• 分子量: 299.2
• InChiKey: PRAFUOWKTMXRBE-YDEJPDAXSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.72
• 重原子数：
  19.0
• 可旋转键数：
  2.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  41.13
• 氢给体数：
  2.0
• 氢受体数：
  2.0

反应信息

• 作为反应物：
  描述：

  、 1-甲基-1H-咪唑-4-磺酰氯 在 三乙胺 作用下， 以 二氯甲烷 为溶剂， 反应 12.0h， 生成 2,4-dichloro-N-(2-(1-methyl-1H-imidazol-4-sulfonyl)-octahydrocyclopenta[c]pyrrol-4-yl)-benzamide
  参考文献：
  名称：

  Novel GlyT1 inhibitor chemotypes by scaffold hopping. Part 2: Development of a [3.3.0]-based series and other piperidine bioisosteres

  摘要：

  This Letter describes the development and SAR of a novel series of GlyT1 inhibitors derived from a scaffold hopping approach, in lieu of an HTS campaign, which provided intellectual property position. Members within this new [3.3.0]-based series displayed excellent GlyT1 potency, selectivity, free fraction, and modest CNS penetration. Moreover, enantioselective GlyT1 inhibition was observed, within this novel series and a number of other piperidine bioisosteric cores. (C) 2014 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2014.01.011
• 作为产物：
  描述：

  在 氯甲酸氯乙酯 、 三乙胺 作用下， 以 甲醇 、 1,2-二氯乙烷 为溶剂， 反应 20.0h， 生成
  参考文献：
  名称：

  Novel GlyT1 inhibitor chemotypes by scaffold hopping. Part 2: Development of a [3.3.0]-based series and other piperidine bioisosteres

  摘要：

  This Letter describes the development and SAR of a novel series of GlyT1 inhibitors derived from a scaffold hopping approach, in lieu of an HTS campaign, which provided intellectual property position. Members within this new [3.3.0]-based series displayed excellent GlyT1 potency, selectivity, free fraction, and modest CNS penetration. Moreover, enantioselective GlyT1 inhibition was observed, within this novel series and a number of other piperidine bioisosteric cores. (C) 2014 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2014.01.011