3-(4-[1,3]Dioxolan-2-yl-phenoxymethyl)-6-(2-methyl-[1,3]dioxolan-2-yl)-2-propyl-phenol | 183013-68-5

• 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-(4-[1,3]Dioxolan-2-yl-phenoxymethyl)-6-(2-methyl-[1,3]dioxolan-2-yl)-2-propyl-phenol
• CAS: 183013-68-5
• 化学式: C₂₃H₂₈O₆
• 分子量: 400.472
• InChiKey: OYMYLRYHJZEOFA-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.19
• 重原子数：
  29.0
• 可旋转键数：
  7.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.48
• 拓扑面积：
  66.38
• 氢给体数：
  1.0
• 氢受体数：
  6.0

反应信息

• 作为反应物：
  描述：

  3-(4-[1,3]Dioxolan-2-yl-phenoxymethyl)-6-(2-methyl-[1,3]dioxolan-2-yl)-2-propyl-phenol 在 sodium acetate 、 sodium hydride 、 溶剂黄146 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 生成 Acetic acid 6-acetyl-3-{4-[4-oxo-2-thioxo-thiazolidin-(5Z)-ylidenemethyl]-phenoxymethyl}-2-propyl-phenyl ester
  参考文献：
  名称：

  Synthesis and structure-activity relationships of benzophenones as inhibitors of cathepsin D

  摘要：

  Non peptide inhibitors of cathepsin D, an aspartyl protease that has been implicated in many disease states including Alzheimer's disease, were prepared and evaluated. The most potent inhibitor of cathepsin D in this series was found to be (Z)-5-[[4-(4-benzoyl-3-hydroxy-2-propylphenoxy)methylphenyl]methylene]-2-thioxo-4-thiazolidinone (3f, IC50 = 210 nM). Copyright (C) 1996 Elsevier Science Ltd

  DOI：

  10.1016/0960-894x(96)00393-9
• 作为产物：
  描述：

  1-<4-(chloromethyl)-2-hydroxy-3-propylphenyl>ethanone 在 对甲苯磺酸 作用下， 以 甲苯 为溶剂， 生成 3-(4-[1,3]Dioxolan-2-yl-phenoxymethyl)-6-(2-methyl-[1,3]dioxolan-2-yl)-2-propyl-phenol
  参考文献：
  名称：

  Synthesis and structure-activity relationships of benzophenones as inhibitors of cathepsin D

  摘要：

  Non peptide inhibitors of cathepsin D, an aspartyl protease that has been implicated in many disease states including Alzheimer's disease, were prepared and evaluated. The most potent inhibitor of cathepsin D in this series was found to be (Z)-5-[[4-(4-benzoyl-3-hydroxy-2-propylphenoxy)methylphenyl]methylene]-2-thioxo-4-thiazolidinone (3f, IC50 = 210 nM). Copyright (C) 1996 Elsevier Science Ltd

  DOI：

  10.1016/0960-894x(96)00393-9