| 442525-53-3

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 羧酸及其衍生物
• CAS: 442525-53-3
• 化学式: C₃₇H₆₁NO₄Si
• 分子量: 611.981
• InChiKey: MHQYWYUZZBUFFZ-DNKZHYAASA-N

计算性质

• 辛醇/水分配系数(LogP)：
  9.25
• 重原子数：
  43.0
• 可旋转键数：
  20.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.65
• 拓扑面积：
  59.0
• 氢给体数：
  1.0
• 氢受体数：
  5.0

反应信息

• 作为反应物：
  描述：

  在 palladium on activated charcoal 4-二甲氨基吡啶 、 benzyltrimethylammonium tribromide 、 氢气 、 N,N'-二环己基碳二亚胺 、 calcium carbonate 作用下， 以 甲醇 、 二氯甲烷 、 乙腈 为溶剂， 20.0 ℃ 、101.33 kPa 条件下， 生成 (S)-8-Bromo-2-butyl-5-(tert-butyl-dimethyl-silanyloxymethyl)-1-methyl-9-octyl-1,2,5,6-tetrahydro-benzo[e][1,4]oxazocin-3-one
  参考文献：
  名称：

  Synthesis, conformation and PKC isozyme surrogate binding of new lactone analogues of benzolactam-V8s

  摘要：

  To investigate the role of the amide hydrogen of benzolactam-V8s (1-3) on protein kinase C (PKC) isozyme binding, new lactone analogues of benzolactam-V8s with hydrophobic side chains at positions 8 and/or 9 (5-8) were synthesized. The PKC binding affinities of 8- and 9-decylbenzolactone-V8 (5,6) were much lower than those of 8- and 9-decylbenzolactam-V8 (2,3), respectively, indicating that the amide hydrogen of benzolactam-V8s plays a critical role in PKC binding. 8-Decylbenzolactam-V8 (2) showed lower binding affinities to all PKC isozymes compared with those of 9-decylbenzolactam-V8 (3). The binding affinities of 8-substituted benzolactones (5,7,8) were also lower than those of 9-decylbenzolactone-V8 (6), but their PKC isozyme selectivity was higher than those of 2, 3 and 6. 8-Decybenzolactone-V8 (5) exhibited the most significant eta-C1B selectivity among the four benzolactones (5-8) synthesized in this study. (C) 2002 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0040-4020(02)00099-6
• 作为产物：
  描述：

  3-(4-Bromo-2-nitro-phenyl)-propane-1,2-diol 在 palladium on activated charcoal 吡啶 、 咪唑 、 2,6-二甲基吡啶 、 bis-triphenylphosphine-palladium(II) chloride 、 sodium hydroxide 、 copper(l) iodide 、 硼烷 、 氢气 、 乙酸酐 、 三乙胺 作用下， 以 四氢呋喃 、 甲醇 、 乙醇 、 1,2-二氯乙烷 、 N,N-二甲基甲酰胺 为溶剂， 50.0 ℃ 、101.33 kPa 条件下， 反应 7.5h， 生成
  参考文献：
  名称：

  Synthesis, conformation and PKC isozyme surrogate binding of new lactone analogues of benzolactam-V8s

  摘要：

  To investigate the role of the amide hydrogen of benzolactam-V8s (1-3) on protein kinase C (PKC) isozyme binding, new lactone analogues of benzolactam-V8s with hydrophobic side chains at positions 8 and/or 9 (5-8) were synthesized. The PKC binding affinities of 8- and 9-decylbenzolactone-V8 (5,6) were much lower than those of 8- and 9-decylbenzolactam-V8 (2,3), respectively, indicating that the amide hydrogen of benzolactam-V8s plays a critical role in PKC binding. 8-Decylbenzolactam-V8 (2) showed lower binding affinities to all PKC isozymes compared with those of 9-decylbenzolactam-V8 (3). The binding affinities of 8-substituted benzolactones (5,7,8) were also lower than those of 9-decylbenzolactone-V8 (6), but their PKC isozyme selectivity was higher than those of 2, 3 and 6. 8-Decybenzolactone-V8 (5) exhibited the most significant eta-C1B selectivity among the four benzolactones (5-8) synthesized in this study. (C) 2002 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0040-4020(02)00099-6