methyl 2-(1'-oxospiro[cyclohexane-1,3'-isochroman]-4-yl)acetate | 1373208-48-0

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并吡喃
• 英文名称: methyl 2-(1'-oxospiro[cyclohexane-1,3'-isochroman]-4-yl)acetate
• CAS: 1373208-48-0
• 化学式: C₁₇H₂₀O₄
• 分子量: 288.343
• InChiKey: XTRGNRCHNAFHCD-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.89
• 重原子数：
  21.0
• 可旋转键数：
  2.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.53
• 拓扑面积：
  52.6
• 氢给体数：
  0.0
• 氢受体数：
  4.0

反应信息

• 作为反应物：
  描述：

  methyl 2-(1'-oxospiro[cyclohexane-1,3'-isochroman]-4-yl)acetate 在 盐酸 作用下， 以 水 为溶剂， 生成
  参考文献：
  名称：

  Discovery and evaluation of spirocyclic derivatives as antagonists of the neuropeptide Y5 receptor

  摘要：

  A novel series of spirocyclic derivatives was synthesized and evaluated as NPY Y5R antagonists for the treatment of obesity. Cis and trans analogs 7a and 8a were equipotent in a Y5R binding assay (K-i's <= 1 nM) and displayed good stability in human and rat liver microsome preparations. Compound 7a failed to demonstrate weight loss activity in a diet-induced obese (DIO) rat model at unbound drug levels in the brain that exceeded the Y5R K-i value by 25-fold over a 24-h time-period. (C) 2012 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2012.02.098
• 作为产物：
  描述：

  邻酰胺 在 正丁基锂 、 硫酸 作用下， 以 四氢呋喃 、 水 、 溶剂黄146 、 乙腈 为溶剂， 反应 5.5h， 生成 methyl 2-(1'-oxospiro[cyclohexane-1,3'-isochroman]-4-yl)acetate
  参考文献：
  名称：

  Discovery and evaluation of spirocyclic derivatives as antagonists of the neuropeptide Y5 receptor

  摘要：

  A novel series of spirocyclic derivatives was synthesized and evaluated as NPY Y5R antagonists for the treatment of obesity. Cis and trans analogs 7a and 8a were equipotent in a Y5R binding assay (K-i's <= 1 nM) and displayed good stability in human and rat liver microsome preparations. Compound 7a failed to demonstrate weight loss activity in a diet-induced obese (DIO) rat model at unbound drug levels in the brain that exceeded the Y5R K-i value by 25-fold over a 24-h time-period. (C) 2012 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2012.02.098