ethyl 5-benzyloxycarbonylamino-6-ethyl-2-methyl-4-oxo-octanoate | 1357010-69-5

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: ethyl 5-benzyloxycarbonylamino-6-ethyl-2-methyl-4-oxo-octanoate
• CAS: 1357010-69-5
• 化学式: C₂₁H₃₁NO₅
• 分子量: 377.481
• InChiKey: NZQIRKLUYDNZLD-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.88
• 重原子数：
  27.0
• 可旋转键数：
  11.0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.57
• 拓扑面积：
  81.7
• 氢给体数：
  1.0
• 氢受体数：
  5.0

反应信息

• 作为反应物：
  描述：

  ethyl 5-benzyloxycarbonylamino-6-ethyl-2-methyl-4-oxo-octanoate 在 吡啶 、 四(三苯基膦)钯 、 溴 、 sodium carbonate 、 一水合肼 、 溶剂黄146 、 三氯氧磷 作用下， 以 乙二醇二甲醚 、 乙醇 、 水 为溶剂， 反应 50.0h， 生成 5-(1-ethylpropyl)-2-(4-methoxy-2-methylphenyl)-3,7-dimethylimidazo[1,5-b]pyridazine
  参考文献：
  名称：

  Pyrrolo[1,2-b]pyridazines, pyrrolo[2,1-f]triazin-4(3H)-ones, and related compounds as novel corticotropin-releasing factor 1 (CRF1) receptor antagonists

  摘要：

  To identify structurally novel corticotropin-releasing factor 1 (CRF1) receptor antagonists, a series of bicyclic core analogs pyrrolo[1,2-b]pyridazines and pyrrolo[2,1-f]triazin-4(3H)-ones, which were designed based on a monocyclic core antagonist, was synthesized and evaluated. Among the compounds tested, 2-difluoromethoxy-4-methylpyridin-5-yl analog 27 was found to show efficacy in a dose-dependent manner in an elevated plus maze test in rats. The discovery process and structure-activity relationship is presented. (C) 2011 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmc.2011.11.015
• 作为产物：
  描述：

  1-tert-butyl 4-ethyl 2-(2-benzyloxycarbonylamino-3-ethylpentanoyl)-3-methylsuccinate 在 三氟甲磺酸 作用下， 以 二氯甲烷 为溶剂， 反应 48.0h， 以29%的产率得到ethyl 5-benzyloxycarbonylamino-6-ethyl-2-methyl-4-oxo-octanoate
  参考文献：
  名称：

  Pyrrolo[1,2-b]pyridazines, pyrrolo[2,1-f]triazin-4(3H)-ones, and related compounds as novel corticotropin-releasing factor 1 (CRF1) receptor antagonists

  摘要：

  To identify structurally novel corticotropin-releasing factor 1 (CRF1) receptor antagonists, a series of bicyclic core analogs pyrrolo[1,2-b]pyridazines and pyrrolo[2,1-f]triazin-4(3H)-ones, which were designed based on a monocyclic core antagonist, was synthesized and evaluated. Among the compounds tested, 2-difluoromethoxy-4-methylpyridin-5-yl analog 27 was found to show efficacy in a dose-dependent manner in an elevated plus maze test in rats. The discovery process and structure-activity relationship is presented. (C) 2011 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmc.2011.11.015