Isobutyl 4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl(methyl)carbamate

• 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: Isobutyl 4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl(methyl)carbamate
• 英文别名: 2-methylpropyl N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-methylcarbamate
• 化学式: C₁₅H₁₇F₆NO₃
• 分子量: 373.295
• InChiKey: BLPZFTZQFOPPGU-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.2
• 重原子数：
  25
• 可旋转键数：
  5
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.53
• 拓扑面积：
  49.8
• 氢给体数：
  1
• 氢受体数：
  9

反应信息

• 作为产物：
  描述：

  N-甲基苯胺 在 对甲苯磺酸 、 N,N-二异丙基乙胺 作用下， 反应 14.0h， 生成 Isobutyl 4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl(methyl)carbamate
  参考文献：
  名称：

  Discovery and optimization of a novel series of liver X receptor-α agonists

  摘要：

  A novel series of hexafluorocarbinols were discovered as potent activators of the liver X receptor-alpha using a fluorescence polarization assay. Structure-activity relationship study led to the identification of compounds that are more potent agonists than the endogenous ligand, 24(S), 25-epoxycholesterol, with similar efficacy. Several compounds, including T0901317, were shown to have desirable pharmacokinetic profiles suitable for in vivo studies. (C) 2005 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2005.12.015

文献信息

• Discovery and optimization of a novel series of liver X receptor-α agonists
  作者：Leping Li、Jiwen Liu、Liusheng Zhu、Serena Cutler、Hirohiko Hasegawa、Bei Shan、Julio C. Medina

  DOI：10.1016/j.bmcl.2005.12.015

  日期：2006.3

  A novel series of hexafluorocarbinols were discovered as potent activators of the liver X receptor-alpha using a fluorescence polarization assay. Structure-activity relationship study led to the identification of compounds that are more potent agonists than the endogenous ligand, 24(S), 25-epoxycholesterol, with similar efficacy. Several compounds, including T0901317, were shown to have desirable pharmacokinetic profiles suitable for in vivo studies. (C) 2005 Elsevier Ltd. All rights reserved.