| 1373208-24-2

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并吡喃
• CAS: 1373208-24-2
• 化学式: C₁₆H₂₁NO₂
• 分子量: 259.348
• InChiKey: ZVABDYYISWJAAL-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.69
• 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：
  0.56
• 拓扑面积：
  38.33
• 氢给体数：
  1.0
• 氢受体数：
  3.0

反应信息

• 作为反应物：
  描述：

  (5-苯基吡嗪-2-基)氨基甲酸苯酯 、 以 二甲基亚砜 为溶剂， 生成 1-ethyl-1-(1-oxospiro[4H-isochromene-3,4'-cyclohexane]-1'-yl)-3-(5-phenylpyrazin-2-yl)urea
  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 、 三乙酰氧基硼氢化钠 、 三乙胺 作用下， 以 四氢呋喃 、 水 、 溶剂黄146 、 1,2-二氯乙烷 为溶剂， 反应 5.0h， 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