3-[8-(4-Fluorophenyl)-1,4-dioxaspiro[4.5]decan-8-yl]prop-2-enenitrile | 1006685-88-6

• 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: 3-[8-(4-Fluorophenyl)-1,4-dioxaspiro[4.5]decan-8-yl]prop-2-enenitrile
• 英文别名: 3-[8-(4-fluorophenyl)-1,4-dioxaspiro[4.5]decan-8-yl]prop-2-enenitrile
• CAS: 1006685-88-6
• 化学式: C₁₇H₁₈FNO₂
• 分子量: 287.334
• InChiKey: NIHLLBKIZBVUPT-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.9
• 重原子数：
  21
• 可旋转键数：
  2
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.47
• 拓扑面积：
  42.2
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  3-[8-(4-Fluorophenyl)-1,4-dioxaspiro[4.5]decan-8-yl]prop-2-enenitrile 在 10% palladium on activated carbon 、 氢气 作用下， 以 乙酸乙酯 为溶剂， 生成 3-[8-(4-Fluorophenyl)-1,4-dioxaspiro[4.5]decan-8-yl]propanenitrile
  参考文献：
  名称：

  Synthesis and optimization of novel 4,4-disubstituted cyclohexylbenzamide derivatives as potent 11β-HSD1 inhibitors

  摘要：

  The synthesis and SAR of a series of 4,4-disubstituted cyclohexylbenzamide inhibitors of 11 beta-HSD1 are described. Optimization rapidly led to potent, highly selective, and orally bioavailable inhibitors demonstrating efficacy in both rat and non-human primate ex vivo pharmacodynamic models. (c) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2010.10.129
• 作为产物：
  描述：

  8-(4-氟-苯基)-1,4-二氧杂-螺[4.5]癸烷-8-甲醛 、 氰甲基磷酸二乙酯 在 sodium hydride 作用下， 以 四氢呋喃 为溶剂， 生成 3-[8-(4-Fluorophenyl)-1,4-dioxaspiro[4.5]decan-8-yl]prop-2-enenitrile
  参考文献：
  名称：

  Synthesis and optimization of novel 4,4-disubstituted cyclohexylbenzamide derivatives as potent 11β-HSD1 inhibitors

  摘要：

  The synthesis and SAR of a series of 4,4-disubstituted cyclohexylbenzamide inhibitors of 11 beta-HSD1 are described. Optimization rapidly led to potent, highly selective, and orally bioavailable inhibitors demonstrating efficacy in both rat and non-human primate ex vivo pharmacodynamic models. (c) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2010.10.129