tert-butyl (R)-(2-(3-(2-fluoro-6-(trifluoromethyl)benzyl)-5-(4-(hydroxymethyl)phenyl)-2,6-dioxo-3,6-dihydropyrimidin-1(2H)-yl)-1-phenylethyl)carbamate | 1041862-97-8

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二嗪类
• 英文名称: tert-butyl (R)-(2-(3-(2-fluoro-6-(trifluoromethyl)benzyl)-5-(4-(hydroxymethyl)phenyl)-2,6-dioxo-3,6-dihydropyrimidin-1(2H)-yl)-1-phenylethyl)carbamate
• CAS: 1041862-97-8
• 化学式: C₃₂H₃₁F₄N₃O₅
• 分子量: 613.609
• InChiKey: FSUZSKJHTVEBOZ-MHZLTWQESA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.64
• 重原子数：
  44.0
• 可旋转键数：
  8.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.28
• 拓扑面积：
  102.56
• 氢给体数：
  2.0
• 氢受体数：
  7.0

反应信息

• 作为反应物：
  描述：

  异丙基磺酰氯 、 tert-butyl (R)-(2-(3-(2-fluoro-6-(trifluoromethyl)benzyl)-5-(4-(hydroxymethyl)phenyl)-2,6-dioxo-3,6-dihydropyrimidin-1(2H)-yl)-1-phenylethyl)carbamate 在 三乙胺 作用下， 以 二氯甲烷 为溶剂， 生成
  参考文献：
  名称：

  Potent and orally bioavailable zwitterion GnRH antagonists with low CYP3A4 inhibitory activity

  摘要：

  Incorporation of a carboxylic acid into a series of uracil derivatives as hGnRH-R antagonists resulted in a significant reduction of CYP3A4 inhibitory activity. Highly potent hGnRH antagonists with low CYP3A4 inhibitory liability, such as 8a and 8d, were identified. Thus, 8a had a K(i) of 2.2 nM at GnRH-R and an IC(50) of 36 mu M at CYP3A4. (C) 2008 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2008.04.036
• 作为产物：
  描述：

  {(R)-2-[5-Bromo-3-(2-fluoro-6-trifluoromethyl-benzyl)-2,6-dioxo-3,6-dihydro-2H-pyrimidin-1-yl]-1-phenyl-ethyl}-carbamic acid tert-butyl ester 、 4-羟甲基苯硼酸 在 四(三苯基膦)钯 、 sodium carbonate 作用下， 以 水 为溶剂， 生成 tert-butyl (R)-(2-(3-(2-fluoro-6-(trifluoromethyl)benzyl)-5-(4-(hydroxymethyl)phenyl)-2,6-dioxo-3,6-dihydropyrimidin-1(2H)-yl)-1-phenylethyl)carbamate
  参考文献：
  名称：

  Potent and orally bioavailable zwitterion GnRH antagonists with low CYP3A4 inhibitory activity

  摘要：

  Incorporation of a carboxylic acid into a series of uracil derivatives as hGnRH-R antagonists resulted in a significant reduction of CYP3A4 inhibitory activity. Highly potent hGnRH antagonists with low CYP3A4 inhibitory liability, such as 8a and 8d, were identified. Thus, 8a had a K(i) of 2.2 nM at GnRH-R and an IC(50) of 36 mu M at CYP3A4. (C) 2008 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2008.04.036