3-[(1R,2R,6S,7S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-1,7-dimethyl-3,5-dioxo-11-oxa-4,9-diazatricyclo[5.3.1.02,6]undecan-9-yl]benzenesulfonamide | 934418-97-0

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 恶嗪烷类
• 英文名称: 3-[(1R,2R,6S,7S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-1,7-dimethyl-3,5-dioxo-11-oxa-4,9-diazatricyclo[5.3.1.02,6]undecan-9-yl]benzenesulfonamide
• CAS: 934418-97-0
• 化学式: C₂₄H₂₁F₃N₄O₅S
• 分子量: 534.516
• InChiKey: PXYHCOWBYMHSRK-PVTAMDAMSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.7
• 重原子数：
  37
• 可旋转键数：
  3
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.38
• 拓扑面积：
  142
• 氢给体数：
  1
• 氢受体数：
  11

反应信息

• 作为产物：
  描述：

  4-((1S,2R,6S,7R)-1,7-dimethyl-3,5-dioxo-10-oxa-4-aza-tricyclo[5.2.1.0^2,6]dec-8-en4-yl)-2-trifluoromethyl-benzonitrile 、 间氨基苯磺酰胺 在 臭氧 、 sodium cyanoborohydride 、 溶剂黄146 作用下， 以 甲醇 、 二氯甲烷 为溶剂， 生成 3-[(1R,2R,6S,7S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-1,7-dimethyl-3,5-dioxo-11-oxa-4,9-diazatricyclo[5.3.1.02,6]undecan-9-yl]benzenesulfonamide
  参考文献：
  名称：

  Design and synthesis of 4-[3,5-dioxo-11-oxa-4,9-diazatricyclo[5.3.1.02,6]undec-4-yl]-2-trifluoromethyl-benzonitriles as androgen receptor antagonists

  摘要：

  A novel series of 4-[3,5-dioxo-11-oxa-4,9-diazatricyclo[5.3.1.0(2,6)]undec-4-yl]-2-trifluoromethyl-benzo-nitriles has been synthesized. The ability of these compounds to act as antagonists of the androgen receptor was investigated and several were found to have potent activity in vitro and in vivo. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2010.06.034

文献信息

• Design and synthesis of 4-[3,5-dioxo-11-oxa-4,9-diazatricyclo[5.3.1.02,6]undec-4-yl]-2-trifluoromethyl-benzonitriles as androgen receptor antagonists
  作者：Hai-Yun Xiao、Aaron Balog、Ricardo M. Attar、David Fairfax、Linda B. Fleming、Christian L. Holst、Gregory S. Martin、Lana M. Rossiter、Jing Chen、Mary-Ellen Cvjic、Janet Dell-John、Jieping Geng、Marco M. Gottardis、Wen-Ching Han、Andrew Nation、Mary Obermeier、Cheryl A. Rizzo、Liang Schweizer、Thomas Spires、Weifang Shan、Ashvinikumar Gavai、Mark E. Salvati、Gregory Vite

  DOI：10.1016/j.bmcl.2010.06.034

  日期：2010.8

  A novel series of 4-[3,5-dioxo-11-oxa-4,9-diazatricyclo[5.3.1.0(2,6)]undec-4-yl]-2-trifluoromethyl-benzo-nitriles has been synthesized. The ability of these compounds to act as antagonists of the androgen receptor was investigated and several were found to have potent activity in vitro and in vivo. (C) 2010 Elsevier Ltd. All rights reserved.