(R)-5-(3-(1-(2-fluoro-6-(trifluoromethyl)benzyl)-3-(2-(dimethylamino)-2-phenylethyl)-6-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-2-fluorophenoxy)pentanoic acid | 1062643-02-0

• 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: (R)-5-(3-(1-(2-fluoro-6-(trifluoromethyl)benzyl)-3-(2-(dimethylamino)-2-phenylethyl)-6-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-2-fluorophenoxy)pentanoic acid
• 英文别名: 5-[3-[1-[(2R)-2-(dimethylamino)-2-phenylethyl]-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxopyrimidin-5-yl]-2-fluorophenoxy]pentanoic acid
• CAS: 1062643-02-0
• 化学式: C₃₄H₃₄F₅N₃O₅
• 分子量: 659.653
• InChiKey: NSBUNJVFFBYJER-MHZLTWQESA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.4
• 重原子数：
  47
• 可旋转键数：
  13
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.32
• 拓扑面积：
  90.4
• 氢给体数：
  1
• 氢受体数：
  11

反应信息

• 作为产物：
  描述：

  聚合甲醛 、 3-[2(R)-methylamino-2-phenylethyl]-5-(2-fluoro-3-([4-hydroxycarbonyl]-1-butoxy)phenyl)-1-[2-fluoro-6-(trifluoromethyl)benzyl]-6-methylpyrimidine-2,4(1H,3H)-dione 在 sodium cyanoborohydride 作用下， 以 二氯甲烷 、 水 为溶剂， 生成 (R)-5-(3-(1-(2-fluoro-6-(trifluoromethyl)benzyl)-3-(2-(dimethylamino)-2-phenylethyl)-6-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-2-fluorophenoxy)pentanoic acid
  参考文献：
  名称：

  Zwitterionic uracil derivatives as potent GnRH receptor antagonists with improved pharmaceutical properties

  摘要：

  A novel series of potent zwitterionic uracil GnRH antagonists were discovered that showed reduced liability for CYP3A4 enzyme inhibition. (c) 2008 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2008.07.059

文献信息

• Zwitterionic uracil derivatives as potent GnRH receptor antagonists with improved pharmaceutical properties
  作者：Colin F. Regan、Zhiqiang Guo、Yongsheng Chen、Charles Q. Huang、Mi Chen、Wanlong Jiang、Jaimie K. Rueter、Timothy Coon、Chen Chen、John Saunders、Michael S. Brown、Steve F. Betz、R. Scott Struthers、Chun Yang、Jenny Wen、Ajay Madan、Yun-Fei Zhu

  DOI：10.1016/j.bmcl.2008.07.059

  日期：2008.8

  A novel series of potent zwitterionic uracil GnRH antagonists were discovered that showed reduced liability for CYP3A4 enzyme inhibition. (c) 2008 Elsevier Ltd. All rights reserved.