| 592530-92-2

• 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: 592530-92-2
• 化学式: C₂₂H₃₁N₂O₅P
• 分子量: 434.472
• InChiKey: IMQABDMZTXVWQA-BPADPFCFSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.8
• 重原子数：
  30.0
• 可旋转键数：
  12.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.41
• 拓扑面积：
  85.89
• 氢给体数：
  2.0
• 氢受体数：
  5.0

反应信息

• 作为反应物：
  描述：

  在 palladium on activated charcoal 氢气 作用下， 以31%的产率得到
  参考文献：
  名称：

  Discovery of selective phosphonamide-based inhibitors of tumor necrosis factor-α converting enzyme (TACE)

  摘要：

  A novel series of phosphonamide-based inhibitors of tumor necrosis factor-a converting enzyme (TACE) was discovered by structural modification of tetrahydroisoquinoline derivative 1b, which was extremely weak inhibitor of TACE. (S)-Isomer at the phosphorus atom (7b) displayed potent inhibition for TACE, while selectivity sparing MMP-1, -3, and -9. (C) 2003 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(03)00292-0
• 作为产物：
  描述：

  benzyl (2R)-2-[[ethoxy-(4-methoxyphenyl)phosphoryl]amino]-4-methylpentanoate 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 作用下， 生成
  参考文献：
  名称：

  Discovery of selective phosphonamide-based inhibitors of tumor necrosis factor-α converting enzyme (TACE)

  摘要：

  A novel series of phosphonamide-based inhibitors of tumor necrosis factor-a converting enzyme (TACE) was discovered by structural modification of tetrahydroisoquinoline derivative 1b, which was extremely weak inhibitor of TACE. (S)-Isomer at the phosphorus atom (7b) displayed potent inhibition for TACE, while selectivity sparing MMP-1, -3, and -9. (C) 2003 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(03)00292-0