| 1330191-76-8

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡咯并吡啶类
• CAS: 1330191-76-8
• 化学式: C₁₈H₂₅N₃O₂
• 分子量: 315.415
• InChiKey: GCRZBOVVOKADAA-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.99
• 重原子数：
  23.0
• 可旋转键数：
  1.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.56
• 拓扑面积：
  58.22
• 氢给体数：
  1.0
• 氢受体数：
  3.0

反应信息

• 作为反应物：
  描述：

  在 sodium hydride 、 sodium carbonate 、 三氟乙酸 作用下， 以 二氯甲烷 、 N,N-二甲基甲酰胺 为溶剂， 生成 3-(1-(4-(benzo[b]thiophen-2-yl)pyrimidin-2-yl)piperidin-3-yl)-1-ethyl-2-methyl-1H-pyrrolo[2,3-b]pyridine
  参考文献：
  名称：

  Identification of potent, noncovalent fatty acid amide hydrolase (FAAH) inhibitors

  摘要：

  Starting from a series of ureas that were determined to be mechanism-based inhibitors of FAAH, several spirocyclic ureas and lactams were designed and synthesized. These efforts identified a series of novel, noncovalent FAAH inhibitors with in vitro potency comparable to known covalent FAAH inhibitors. The mechanism of action for these compounds was determined through a combination of SAR and co-crystallography with rat FAAH. (C) 2011 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2011.02.052
• 作为产物：
  描述：

  5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,4-dihydro-2H-pyridine-1-carboxylic acid tert-butyl ester 在 甲醇 、 20 % Pd(OH)2/C 、 氢气 、 sodium hydride 、 potassium hydroxide 、 lithium diisopropyl amide 作用下， 以 四氢呋喃 、 乙醇 、 溶剂黄146 为溶剂， -78.0~23.0 ℃ 、344.75 kPa 条件下， 生成
  参考文献：
  名称：

  Identification of potent, noncovalent fatty acid amide hydrolase (FAAH) inhibitors

  摘要：

  Starting from a series of ureas that were determined to be mechanism-based inhibitors of FAAH, several spirocyclic ureas and lactams were designed and synthesized. These efforts identified a series of novel, noncovalent FAAH inhibitors with in vitro potency comparable to known covalent FAAH inhibitors. The mechanism of action for these compounds was determined through a combination of SAR and co-crystallography with rat FAAH. (C) 2011 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2011.02.052