9-hydroxy-3-methoxy-4,7-dimethyl-10-[[4-[[[2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetyl]amino]methyl]anilino]methyl]-6-oxobenzo[b][1,4]benzodioxepine-1-carboxylic acid | 622849-18-7

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 缩酚酸和缩酚酸环醚类
• 英文名称: 9-hydroxy-3-methoxy-4,7-dimethyl-10-[[4-[[[2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetyl]amino]methyl]anilino]methyl]-6-oxobenzo[b][1,4]benzodioxepine-1-carboxylic acid
• CAS: 622849-18-7
• 化学式: C₃₇H₄₄N₂O₉
• 分子量: 660.764
• InChiKey: KXFRCZQAHKMJSF-ZIXYTPEYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.8
• 重原子数：
  48
• 可旋转键数：
  11
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.43
• 拓扑面积：
  153
• 氢给体数：
  4
• 氢受体数：
  10

反应信息

• 作为反应物：
  描述：

  9-hydroxy-3-methoxy-4,7-dimethyl-10-[[4-[[[2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetyl]amino]methyl]anilino]methyl]-6-oxobenzo[b][1,4]benzodioxepine-1-carboxylic acid 在 氨 作用下， 以 四氢呋喃 为溶剂， 反应 1.0h， 以62%的产率得到
  参考文献：
  名称：

  Synthesis and biological evaluation of menthol-based derivatives as inhibitors of plasminogen activator inhibitor-1 (PAI-1)

  摘要：

  Compound 1 was identified by high throughput screening as a novel PAI-1 inhibitor. Optimization of the B and C-segments of 1 resulted in a series of structurally simplified compounds with improved potency. The synthesis and SAR data of these compounds are presented here. (C) 2003 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(03)00686-3
• 作为产物：
  描述：

  4-硝基苄胺 在 palladium on activated charcoal 氢气 、 sodium cyanoborohydride 、 三乙胺 作用下， 以 甲醇 、 二氯甲烷 为溶剂， 反应 6.0h， 生成 9-hydroxy-3-methoxy-4,7-dimethyl-10-[[4-[[[2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetyl]amino]methyl]anilino]methyl]-6-oxobenzo[b][1,4]benzodioxepine-1-carboxylic acid
  参考文献：
  名称：

  Synthesis and biological evaluation of menthol-based derivatives as inhibitors of plasminogen activator inhibitor-1 (PAI-1)

  摘要：

  Compound 1 was identified by high throughput screening as a novel PAI-1 inhibitor. Optimization of the B and C-segments of 1 resulted in a series of structurally simplified compounds with improved potency. The synthesis and SAR data of these compounds are presented here. (C) 2003 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(03)00686-3