(R)-3-Amino-5-(3-cyclohexyl-propyl)-2,3-dihydro-5H-benzo[b][1,4]thiazepin-4-one | 256656-31-2

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯二氮卓类
• 英文名称: (R)-3-Amino-5-(3-cyclohexyl-propyl)-2,3-dihydro-5H-benzo[b][1,4]thiazepin-4-one
• 英文别名: (3R)-3-amino-5-(3-cyclohexylpropyl)-2,3-dihydro-1,5-benzothiazepin-4-one
• CAS: 256656-31-2
• 化学式: C₁₈H₂₆N₂OS
• 分子量: 318.483
• InChiKey: MYJNANYUNADKIG-HNNXBMFYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.81
• 重原子数：
  22.0
• 可旋转键数：
  4.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.61
• 拓扑面积：
  46.33
• 氢给体数：
  1.0
• 氢受体数：
  3.0

反应信息

• 作为反应物：
  描述：

  (R)-3-Amino-5-(3-cyclohexyl-propyl)-2,3-dihydro-5H-benzo[b][1,4]thiazepin-4-one 在 palladium on activated charcoal 氢气 、 1-羟基苯并三唑 、 1-(3-二甲基氨基丙基)-3-乙基碳二亚胺 、 N,N-二异丙基乙胺 作用下， 以 甲醇 、 二氯甲烷 、 N,N-二甲基甲酰胺 为溶剂， 生成 [(S)-1-[(R)-5-(3-Cyclohexyl-propyl)-4-oxo-2,3,4,5-tetrahydro-benzo[b][1,4]thiazepin-3-ylcarbamoyl]-2-(4-phosphonooxy-phenyl)-ethyl]-carbamic acid tert-butyl ester
  参考文献：
  名称：

  Discovery of Thioazepinone Ligands for Src SH2: From Non-specific to Specific Binding

  摘要：

  The structure-based design and synthesis of new thioazepinones as ligands for Src SH2 protein is presented. From benzothioazepinones, ligands with somewhat unspecific binding properties, simpler thioazepinones were designed, the best ones demonstrated nanomolar affinity for Src SH2. A few of these new ligands were crystallized with the protein and demonstrated a specific binding mode with the protein. (C) 2001 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(01)00386-9
• 作为产物：
  描述：

  3-碘丙基环己烷 在 盐酸 、 sodium hydride 、 溶剂黄146 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 生成 (R)-3-Amino-5-(3-cyclohexyl-propyl)-2,3-dihydro-5H-benzo[b][1,4]thiazepin-4-one
  参考文献：
  名称：

  Discovery of Thioazepinone Ligands for Src SH2: From Non-specific to Specific Binding

  摘要：

  The structure-based design and synthesis of new thioazepinones as ligands for Src SH2 protein is presented. From benzothioazepinones, ligands with somewhat unspecific binding properties, simpler thioazepinones were designed, the best ones demonstrated nanomolar affinity for Src SH2. A few of these new ligands were crystallized with the protein and demonstrated a specific binding mode with the protein. (C) 2001 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(01)00386-9