8-[3,5-di(propan-2-yl)phenyl]-1,4-dioxaspiro[4.5]decane | 868141-79-1

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: 8-[3,5-di(propan-2-yl)phenyl]-1,4-dioxaspiro[4.5]decane
• CAS: 868141-79-1
• 化学式: C₂₀H₃₀O₂
• 分子量: 302.457
• InChiKey: MGFZGUQWGDHYRX-UHFFFAOYSA-N

物化性质

• 沸点：
  385.7±42.0 °C(Predicted)
• 密度：
  1.02±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  5.33
• 重原子数：
  22.0
• 可旋转键数：
  3.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.7
• 拓扑面积：
  18.46
• 氢给体数：
  0.0
• 氢受体数：
  2.0

反应信息

• 作为反应物：
  描述：

  8-[3,5-di(propan-2-yl)phenyl]-1,4-dioxaspiro[4.5]decane 在 对甲苯磺酸 作用下， 以 丙酮 为溶剂， 生成 4-[3,5-di(propan-2-yl)phenyl]cyclohexan-1-one
  参考文献：
  名称：

  Discovery of 1-amino-4-phenylcyclohexane-1-carboxylic acid and its influence on agonist selectivity between human melanocortin-4 and -1 receptors in linear pentapeptides

  摘要：

  Linear pentapeptides (Penta-cis-Apc-DPhe-Arg-Trp-Gly-NH2) containing 1-amino-4-phenylcyclohexane-1-carboxylic acid (cis-Apc) and substituted Apc are potent hMC4R agonists and they are inactive or weakly active in hMC1R, hMC3R, and hMC5R agonist assays. This study, together with our earlier report on 5-BrAtc, demonstrated the importance of replacing His6 with phenyl-containing rigid templates in achieving good hMC4R agonist potency and selectivity against hMC1R in linear pentapeptides.

  DOI：

  10.1016/j.bmcl.2005.08.012
• 作为产物：
  描述：

  8-[3,5-di(propan-2-yl)phenyl]-1,4-dioxaspiro[4.5]decan-8-ol 在 palladium on activated charcoal 氢气 、 对甲苯磺酸 作用下， 以 乙酸乙酯 、 苯 为溶剂， 反应 3.0h， 生成 8-[3,5-di(propan-2-yl)phenyl]-1,4-dioxaspiro[4.5]decane
  参考文献：
  名称：

  Discovery of 1-amino-4-phenylcyclohexane-1-carboxylic acid and its influence on agonist selectivity between human melanocortin-4 and -1 receptors in linear pentapeptides

  摘要：

  Linear pentapeptides (Penta-cis-Apc-DPhe-Arg-Trp-Gly-NH2) containing 1-amino-4-phenylcyclohexane-1-carboxylic acid (cis-Apc) and substituted Apc are potent hMC4R agonists and they are inactive or weakly active in hMC1R, hMC3R, and hMC5R agonist assays. This study, together with our earlier report on 5-BrAtc, demonstrated the importance of replacing His6 with phenyl-containing rigid templates in achieving good hMC4R agonist potency and selectivity against hMC1R in linear pentapeptides.

  DOI：

  10.1016/j.bmcl.2005.08.012