tert-butyl (R)-((6-(benzylthio)-1,2,3,4-tetrahydronaphthalen-1-yl)methyl)carbamate | 1235513-77-5

• 分子结构分类: 有机化合物 - 苯类化合物 - 四氢化萘
• 英文名称: tert-butyl (R)-((6-(benzylthio)-1,2,3,4-tetrahydronaphthalen-1-yl)methyl)carbamate
• CAS: 1235513-77-5
• 化学式: C₂₃H₂₉NO₂S
• 分子量: 383.555
• InChiKey: XGGPQLPQTOEAAO-IBGZPJMESA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.92
• 重原子数：
  27.0
• 可旋转键数：
  5.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.43
• 拓扑面积：
  38.33
• 氢给体数：
  1.0
• 氢受体数：
  3.0

反应信息

• 作为反应物：
  描述：

  tert-butyl (R)-((6-(benzylthio)-1,2,3,4-tetrahydronaphthalen-1-yl)methyl)carbamate 在 间氯过氧苯甲酸 作用下， 以 二氯甲烷 为溶剂， 生成
  参考文献：
  名称：

  Highly potent, non-basic 5-HT6 ligands. Site mutagenesis evidence for a second binding mode at 5-HT6 for antagonism

  摘要：

  A series of 5-HT6 ligands derived from (R)-1-(amino) methyl-6-(phenyl) sulfonyltetralin was prepared that yielded several non-basic analogs having sub-nanomolar affinity. Ligand structure-activity relationships, receptor point mutation studies, and molecular modeling of these novel ligands all combined to reveal a new alternative binding mode to 5-HT6 for antagonism. (C) 2010 Published by Elsevier Ltd.

  DOI：

  10.1016/j.bmcl.2010.03.110
• 作为产物：
  描述：

  ((R)-6-iodo-1,2,3,4-tetrahydro-naphthalen-1-ylmethyl)-carbamic acid tert-butyl ester 、 苄硫醇 在 tris-(dibenzylideneacetone)dipalladium(0) 、 N,N-二异丙基乙胺 、 4,5-双二苯基膦-9,9-二甲基氧杂蒽 作用下， 以 四氢呋喃 为溶剂， 生成 tert-butyl (R)-((6-(benzylthio)-1,2,3,4-tetrahydronaphthalen-1-yl)methyl)carbamate
  参考文献：
  名称：

  Highly potent, non-basic 5-HT6 ligands. Site mutagenesis evidence for a second binding mode at 5-HT6 for antagonism

  摘要：

  A series of 5-HT6 ligands derived from (R)-1-(amino) methyl-6-(phenyl) sulfonyltetralin was prepared that yielded several non-basic analogs having sub-nanomolar affinity. Ligand structure-activity relationships, receptor point mutation studies, and molecular modeling of these novel ligands all combined to reveal a new alternative binding mode to 5-HT6 for antagonism. (C) 2010 Published by Elsevier Ltd.

  DOI：

  10.1016/j.bmcl.2010.03.110