[(1R,2S,4S)-4-(4-Chloro-benzenesulfonyl)-4-(2,5-difluoro-phenyl)-2-(2-trimethylsilanyl-ethoxymethyl)-cyclohexylmethanesulfonylmethyl]-phosphonic acid diethyl ester | 894853-83-9

• 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: [(1R,2S,4S)-4-(4-Chloro-benzenesulfonyl)-4-(2,5-difluoro-phenyl)-2-(2-trimethylsilanyl-ethoxymethyl)-cyclohexylmethanesulfonylmethyl]-phosphonic acid diethyl ester
• CAS: 894853-83-9
• 化学式: C₃₀H₄₄ClF₂O₈PS₂Si
• 分子量: 729.316
• InChiKey: XFCYKHWVGCQGIE-BBANNHEPSA-N

物化性质

• 沸点：
  777.7±60.0 °C(predicted)
• 密度：
  1.249±0.06 g/cm3(Temp: 20 °C; Press: 760 Torr)(predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  7.7
• 重原子数：
  45.0
• 可旋转键数：
  16.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.6
• 拓扑面积：
  113.04
• 氢给体数：
  0.0
• 氢受体数：
  8.0

反应信息

• 作为反应物：
  描述：

  [(1R,2S,4S)-4-(4-Chloro-benzenesulfonyl)-4-(2,5-difluoro-phenyl)-2-(2-trimethylsilanyl-ethoxymethyl)-cyclohexylmethanesulfonylmethyl]-phosphonic acid diethyl ester 在 三氟化硼乙醚 作用下， 以 二氯甲烷 为溶剂， 以85%的产率得到[(1R,2S,4S)-4-(4-Chloro-benzenesulfonyl)-4-(2,5-difluoro-phenyl)-2-hydroxymethyl-cyclohexylmethanesulfonylmethyl]-phosphonic acid diethyl ester
  参考文献：
  名称：

  3,4-Fused cyclohexyl sulfones as γ-secretase inhibitors

  摘要：

  The 3,4-fused sulfamides, sulfonamides and sulfone have been identified as highly potent gamma-secretase inhibitors. Evaluation of the SAR of substitution within these series has allowed the identification of a range of compounds which significantly reduce brain A beta in transgenic mouse models and thus have potential as possible treatments for Alzheimer's disease. (c) 2006 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2005.12.083
• 作为产物：
  描述：

  2-(三甲基硅烷基)乙氧甲基氯 在 正丁基锂 、 [S-(R*,R*)]-(-)-bis-α-methylbenzylamine 、 L-Selectride 、 lithium chloride 、 lithium hexamethyldisilazane 作用下， 以 四氢呋喃 为溶剂， 生成 [(1R,2S,4S)-4-(4-Chloro-benzenesulfonyl)-4-(2,5-difluoro-phenyl)-2-(2-trimethylsilanyl-ethoxymethyl)-cyclohexylmethanesulfonylmethyl]-phosphonic acid diethyl ester
  参考文献：
  名称：

  3,4-Fused cyclohexyl sulfones as γ-secretase inhibitors

  摘要：

  The 3,4-fused sulfamides, sulfonamides and sulfone have been identified as highly potent gamma-secretase inhibitors. Evaluation of the SAR of substitution within these series has allowed the identification of a range of compounds which significantly reduce brain A beta in transgenic mouse models and thus have potential as possible treatments for Alzheimer's disease. (c) 2006 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2005.12.083