(2S,3R)-2-{4-[2-(3-Aza-bicyclo[3.1.0]hex-3-yl)-ethoxy]-phenyl}-3-(4-hydroxy-phenyl)-2,3-dihydro-benzo[1,4]oxathiin-6-ol

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 二苯乙烯类
• 英文名称: (2S,3R)-2-{4-[2-(3-Aza-bicyclo[3.1.0]hex-3-yl)-ethoxy]-phenyl}-3-(4-hydroxy-phenyl)-2,3-dihydro-benzo[1,4]oxathiin-6-ol
• 英文别名: (2S,3R)-2-[4-[2-(3-azabicyclo[3.1.0]hexan-3-yl)ethoxy]phenyl]-3-(4-hydroxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol
• 化学式: C₂₇H₂₇NO₄S
• 分子量: 461.582
• InChiKey: LXPJFKHIHBCXNT-CIASDXNTSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5
• 重原子数：
  33
• 可旋转键数：
  6
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.33
• 拓扑面积：
  87.5
• 氢给体数：
  2
• 氢受体数：
  6

反应信息

• 作为产物：
  描述：

  (2S,3R)-2-{4-[2-(3-Aza-bicyclo[3.1.0]hex-3-yl)-ethoxy]-phenyl}-3-(4-triisopropylsilanyloxy-phenyl)-2,3-dihydro-benzo[1,4]oxathiin-6-ol 在 四丁基氟化铵 、 溶剂黄146 作用下， 以 四氢呋喃 为溶剂， 生成 (2S,3R)-2-{4-[2-(3-Aza-bicyclo[3.1.0]hex-3-yl)-ethoxy]-phenyl}-3-(4-hydroxy-phenyl)-2,3-dihydro-benzo[1,4]oxathiin-6-ol
  参考文献：
  名称：

  Estrogen receptor ligands. Part 7: Dihydrobenzoxathiin SERAMs with bicyclic amine side chains

  摘要：

  A series of benzoxathiin SERAMs with bicyclic amine side chains was prepared. Minor modifications in the side chain resulted in significant effects or, biological activity, especially in uterine tissue. (C) 2004 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2004.05.074

文献信息

• Estrogen receptor ligands. Part 7: Dihydrobenzoxathiin SERAMs with bicyclic amine side chains
  作者：Timothy A Blizzard、Frank DiNinno、Jerry D Morgan、Helen Y Chen、Jane Y Wu、Candido Gude、Seongkon Kim、Wanda Chan、Elizabeth T Birzin、Yi Tien Yang、Lee-Yuh Pai、Zhoupeng Zhang、Edward C Hayes、Carolyn A DaSilva、Wei Tang、Susan P Rohrer、James M Schaeffer、Milton L Hammond

  DOI：10.1016/j.bmcl.2004.05.074

  日期：2004.8

  A series of benzoxathiin SERAMs with bicyclic amine side chains was prepared. Minor modifications in the side chain resulted in significant effects or, biological activity, especially in uterine tissue. (C) 2004 Elsevier Ltd. All rights reserved.
• Estrogen receptor ligands. Part 9: Dihydrobenzoxathiin SERAMs with alkyl substituted pyrrolidine side chains and linkers
  作者：Timothy A. Blizzard、Frank DiNinno、Jerry D. Morgan、Helen Y. Chen、Jane Y. Wu、Seongkon Kim、Wanda Chan、Elizabeth T. Birzin、Yi Tien Yang、Lee-Yuh Pai、Paula M.D. Fitzgerald、Nandini Sharma、Ying Li、Zhoupeng Zhang、Edward C. Hayes、Carolyn A. DaSilva、Wei Tang、Susan P. Rohrer、James M. Schaeffer、Milton L. Hammond

  DOI：10.1016/j.bmcl.2004.10.036

  日期：2005.1

  A series of dihydrobenzoxathiin SERAMs with alkylated pyrrolidine side chains or alkylated linkers was prepared. Minor modifications in the side chain or linker resulted in significant effects on biological activity, especially in uterine tissue.