7-cyclopentyl-5-(4-fluorophenyl)-6-(hydroxy(4-(trifluoromethoxy)phenyl)methyl)spiro[chromane-2,1'-cyclobutan]-4-one | 1266235-69-1

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 二芳基庚烷
• 英文名称: 7-cyclopentyl-5-(4-fluorophenyl)-6-(hydroxy(4-(trifluoromethoxy)phenyl)methyl)spiro[chromane-2,1'-cyclobutan]-4-one
• CAS: 1266235-69-1
• 化学式: C₃₁H₂₈F₄O₄
• 分子量: 540.555
• InChiKey: NLKPDSPAZDUJIP-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  8.02
• 重原子数：
  39.0
• 可旋转键数：
  5.0
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.39
• 拓扑面积：
  55.76
• 氢给体数：
  1.0
• 氢受体数：
  4.0

反应信息

• 作为反应物：
  描述：

  7-cyclopentyl-5-(4-fluorophenyl)-6-(hydroxy(4-(trifluoromethoxy)phenyl)methyl)spiro[chromane-2,1'-cyclobutan]-4-one 在 吡啶 、 戴斯-马丁氧化剂 作用下， 生成
  参考文献：
  名称：

  Chromanol derivatives—A novel class of CETP inhibitors

  摘要：

  Based on our former development candidate BAY 38-1315, optimization efforts led to the discovery of a novel chemical class of orally active cholesteryl ester transfer protein (CETP) inhibitors. The chromanol derivative 19b is a highly potent CETP inhibitor with favorable pharmacokinetic properties suitable for clinical studies. Chemical process optimization furnished a robust synthesis for a kilogram-scale process. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2010.10.110
• 作为产物：
  描述：

  7-cyclopentyl-5-(4-fluorophenyl)-4-oxospiro[chromane-2,1'-cyclobutane]-6-carbaldehyde 、 (4-(trifluoromethoxy)phenyl)magnesium bromide 以 四氢呋喃 为溶剂， 生成 7-cyclopentyl-5-(4-fluorophenyl)-6-(hydroxy(4-(trifluoromethoxy)phenyl)methyl)spiro[chromane-2,1'-cyclobutan]-4-one
  参考文献：
  名称：

  Chromanol derivatives—A novel class of CETP inhibitors

  摘要：

  Based on our former development candidate BAY 38-1315, optimization efforts led to the discovery of a novel chemical class of orally active cholesteryl ester transfer protein (CETP) inhibitors. The chromanol derivative 19b is a highly potent CETP inhibitor with favorable pharmacokinetic properties suitable for clinical studies. Chemical process optimization furnished a robust synthesis for a kilogram-scale process. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2010.10.110