{(R)-2-[3-(2-Fluoro-6-methanesulfonyl-benzyl)-5-(2-fluoro-3-methoxy-phenyl)-2,6-dioxo-3,6-dihydro-2H-pyrimidin-1-yl]-1-phenyl-ethyl}-carbamic acid tert-butyl ester | 879878-38-3

• 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)-2-[3-(2-Fluoro-6-methanesulfonyl-benzyl)-5-(2-fluoro-3-methoxy-phenyl)-2,6-dioxo-3,6-dihydro-2H-pyrimidin-1-yl]-1-phenyl-ethyl}-carbamic acid tert-butyl ester
• CAS: 879878-38-3
• 化学式: C₃₂H₃₃F₂N₃O₇S
• 分子量: 641.693
• InChiKey: IIASSTZVARYVJK-VWLOTQADSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.68
• 重原子数：
  45.0
• 可旋转键数：
  9.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.28
• 拓扑面积：
  125.7
• 氢给体数：
  1.0
• 氢受体数：
  9.0

反应信息

• 作为反应物：
  描述：

  {(R)-2-[3-(2-Fluoro-6-methanesulfonyl-benzyl)-5-(2-fluoro-3-methoxy-phenyl)-2,6-dioxo-3,6-dihydro-2H-pyrimidin-1-yl]-1-phenyl-ethyl}-carbamic acid tert-butyl ester 在 三氟乙酸 作用下， 以 二氯甲烷 为溶剂， 以90%的产率得到(R)-1-(2-fluoro-6-(methylsulfonyl)benzyl)-3-(2-amino-2-phenylethyl)-5-(2-fluoro-3-methoxyphenyl)pyrimidine-2,4(1H,3H)-dione
  参考文献：
  名称：

  Uracils as potent antagonists of the human gonadotropin-releasing hormone receptor without atropisomers

  摘要：

  Uracil derivatives were designed and synthesized to avoid atropisomers observed in the 6-methyluracils as antagonists of the human GnRH receptor. Optimization at the 1- and 5-positions of the uracil resulted in potent compounds such as 24 (K-i = 0.45 nM). (c) 2005 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2005.03.057
• 作为产物：
  描述：

  tert-butyl (R)-(2-(3-(2,6-difluorobenzyl)-5-(2-fluoro-3-methoxyphenyl)-2,6-dioxo-3,6-dihydropyrimidin-1(2H)-yl)-1-phenylethyl)carbamate 在 Oxone 作用下， 以 N,N-二甲基甲酰胺 、 丙酮 为溶剂， 生成 {(R)-2-[3-(2-Fluoro-6-methanesulfonyl-benzyl)-5-(2-fluoro-3-methoxy-phenyl)-2,6-dioxo-3,6-dihydro-2H-pyrimidin-1-yl]-1-phenyl-ethyl}-carbamic acid tert-butyl ester
  参考文献：
  名称：

  Uracils as potent antagonists of the human gonadotropin-releasing hormone receptor without atropisomers

  摘要：

  Uracil derivatives were designed and synthesized to avoid atropisomers observed in the 6-methyluracils as antagonists of the human GnRH receptor. Optimization at the 1- and 5-positions of the uracil resulted in potent compounds such as 24 (K-i = 0.45 nM). (c) 2005 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2005.03.057