(1S,2S,5R)-6,6-二甲基双环[3.1.1]庚烷-2-胺 | 63682-97-3

• 分子结构分类: 有机化合物 - 脂质和类脂质分子 - 异戊烯醇脂质
• 中文名称: (1S,2S,5R)-6,6-二甲基双环[3.1.1]庚烷-2-胺
• 英文名称: (1S,2S,5R)-6,6-Dimethyl-bicyclo[3.1.1]hept-2-ylamine
• 英文别名: (1S,2S,5R)-6,6-dimethylbicyclo[3.1.1]heptan-2-amine
• CAS: 63682-97-3
• 化学式: C₉H₁₇N
• 分子量: 139.241
• InChiKey: VFQYFRUGGATHGJ-PRJMDXOYSA-N

物化性质

• 沸点：
  179℃
• 密度：
  0.920
• 闪点：
  48℃

计算性质

• 辛醇/水分配系数(LogP)：
  1.7
• 重原子数：
  10
• 可旋转键数：
  0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  1.0
• 拓扑面积：
  26
• 氢给体数：
  1
• 氢受体数：
  1

反应信息

• 作为反应物：
  描述：

  (1S,2S,5R)-6,6-二甲基双环[3.1.1]庚烷-2-胺 、 5-[2,6-Dichloro-4-(3,5-dioxo-4,5-dihydro-3H-[1,2,4]triazin-2-yl)-phenoxy]-2-hydroxy-benzoic acid 2,5-dioxo-pyrrolidin-1-yl ester 在 TEA 作用下， 以 乙二醇二甲醚 为溶剂， 生成 5-[2,6-dichloro-4-(3,5-dioxo-4,5-dihydro-3H-[1,2,4]triazin-2-yl)-phenoxy]-N-(6,6-dimethyl-bicyclo[3.1.1]hept-2-yl)-2-hydroxy-benzamide
  参考文献：
  名称：

  Discovery of a novel series of 6-azauracil-based thyroid hormone receptor ligands: potent, TRβ subtype-selective thyromimetics

  摘要：

  In this communication, we wish to describe the discovery of a novel series of 6-azauracil-based thyromimetics that possess up to 100-fold selectivities for binding and functional activation of the beta(1)-isoform of the thyroid receptor family. Structure-activity relationship studies on the 3,5- and 3'-positions provided compounds with enhanced TRbeta affinity and selectivity. Key binding interactions between the 6-azauracil moiety and the receptor have been determined through of X-ray crystallographic analysis. (C) 2002 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(02)00947-2

文献信息

• Discovery of a novel series of 6-azauracil-based thyroid hormone receptor ligands: potent, TRβ subtype-selective thyromimetics
  作者：Robert L. Dow、Steven R. Schneider、Ernest S. Paight、Richard F. Hank、Phoebe Chiang、Peter Cornelius、Eunsun Lee、William P. Newsome、Andrew G. Swick、Josephine Spitzer、Diane M. Hargrove、Terrell A. Patterson、Jayvardhan Pandit、Boris A. Chrunyk、Peter K. LeMotte、Dennis E. Danley、Michele H. Rosner、Mark J. Ammirati、Samuel P. Simons、Gayle K. Schulte、Bonnie F. Tate、Paul DaSilva-Jardine

  DOI：10.1016/s0960-894x(02)00947-2

  日期：2003.2

  In this communication, we wish to describe the discovery of a novel series of 6-azauracil-based thyromimetics that possess up to 100-fold selectivities for binding and functional activation of the beta(1)-isoform of the thyroid receptor family. Structure-activity relationship studies on the 3,5- and 3'-positions provided compounds with enhanced TRbeta affinity and selectivity. Key binding interactions between the 6-azauracil moiety and the receptor have been determined through of X-ray crystallographic analysis. (C) 2002 Elsevier Science Ltd. All rights reserved.