(2S,5S)-2-(1-Hexyl-heptyl)-5-hydroxymethyl-1,4,5,6-tetrahydro-2H-benzo[e][1,4]diazocin-3-one | 260055-88-7

• 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: (2S,5S)-2-(1-Hexyl-heptyl)-5-hydroxymethyl-1,4,5,6-tetrahydro-2H-benzo[e][1,4]diazocin-3-one
• CAS: 260055-88-7
• 化学式: C₂₄H₄₀N₂O₂
• 分子量: 388.594
• InChiKey: SGEQBLQTNXTARJ-GMAHTHKFSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.06
• 重原子数：
  28.0
• 可旋转键数：
  12.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.71
• 拓扑面积：
  61.36
• 氢给体数：
  3.0
• 氢受体数：
  3.0

反应信息

• 作为反应物：
  描述：

  (2S,5S)-2-(1-Hexyl-heptyl)-5-hydroxymethyl-1,4,5,6-tetrahydro-2H-benzo[e][1,4]diazocin-3-one 、 碘甲烷 在 碳酸氢钠 作用下， 以 甲醇 为溶剂， 生成 (2S,5S)-2-(1-Hexyl-heptyl)-5-hydroxymethyl-1-methyl-1,4,5,6-tetrahydro-2H-benzo[e][1,4]diazocin-3-one
  参考文献：
  名称：

  Role of the hydrophobic moiety of tumor promoters. Synthesis and activity of 2-alkylated benzolactams

  摘要：

  The size and position of a hydrophobic moiety on a benzolactam skeleton, which reproduces the active conformation and biological activity of teleocidins, play an important role in the appearance of the activity. Compounds with alkyl groups of various sizes and shapes at the 2-position of benzolactam were synthesized. Structure-activity results indicate that a hydrophobic substituent at the C-2 position plays a critical role in the appearance of biological activities, as in the case of substitution at C-9. (C) 1999 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(99)00580-6
• 作为产物：
  描述：

  2-[2-((S)-2-tert-Butoxycarbonylamino-3-hydroxy-propyl)-phenylamino]-3-hexyl-nonanoic acid 在 碳酸氢钠 、 N,N'-二环己基碳二亚胺 、 三氟乙酸 作用下， 以 二氯甲烷 、 乙酸乙酯 、 乙腈 为溶剂， 生成 (2S,5S)-2-(1-Hexyl-heptyl)-5-hydroxymethyl-1,4,5,6-tetrahydro-2H-benzo[e][1,4]diazocin-3-one
  参考文献：
  名称：

  Role of the hydrophobic moiety of tumor promoters. Synthesis and activity of 2-alkylated benzolactams

  摘要：

  The size and position of a hydrophobic moiety on a benzolactam skeleton, which reproduces the active conformation and biological activity of teleocidins, play an important role in the appearance of the activity. Compounds with alkyl groups of various sizes and shapes at the 2-position of benzolactam were synthesized. Structure-activity results indicate that a hydrophobic substituent at the C-2 position plays a critical role in the appearance of biological activities, as in the case of substitution at C-9. (C) 1999 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(99)00580-6