4-(3-Tert-butylphenyl)oxan-4-ol | 1353499-65-6

• 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: 4-(3-Tert-butylphenyl)oxan-4-ol
• CAS: 1353499-65-6
• 化学式: C₁₅H₂₂O₂
• 分子量: 234.338
• InChiKey: UGSDDHHJPWQEFC-UHFFFAOYSA-N

物化性质

• 沸点：
  345.2±37.0 °C(Predicted)
• 密度：
  1.047±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.9
• 重原子数：
  17
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.6
• 拓扑面积：
  29.5
• 氢给体数：
  1
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  4-(3-Tert-butylphenyl)oxan-4-ol 在 azide 作用下， 以 二氯甲烷 为溶剂， 生成
  参考文献：
  名称：

  Design and synthesis of cell potent BACE-1 inhibitors: Structure–activity relationship of P1′ substituents

  摘要：

  Using structure-guided design, hydroxyethylamine BACE-1 inhibitors were optimized to nanomolar A beta cellular inhibition with selectivity against cathepsin-D. X-ray crystallography illuminated the S1' residues critical to this effort, which culminated in compounds 56 and 57 that exhibited potency and selectivity but poor permeability and high P-gp efflux. (C) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2009.09.061
• 作为产物：
  描述：

  四氢吡喃酮 、 1-碘-3-叔丁基苯 在 正丁基锂 作用下， 以 四氢呋喃 为溶剂， 生成 4-(3-Tert-butylphenyl)oxan-4-ol
  参考文献：
  名称：

  Design and synthesis of cell potent BACE-1 inhibitors: Structure–activity relationship of P1′ substituents

  摘要：

  Using structure-guided design, hydroxyethylamine BACE-1 inhibitors were optimized to nanomolar A beta cellular inhibition with selectivity against cathepsin-D. X-ray crystallography illuminated the S1' residues critical to this effort, which culminated in compounds 56 and 57 that exhibited potency and selectivity but poor permeability and high P-gp efflux. (C) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2009.09.061