(2R,3S)-4-Acetyl-1-[4-(isoquinolin-4-ylmethoxy)-benzenesulfonyl]-3-methyl-piperazine-2-carboxylic acid allyloxy-amide | 683207-30-9

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 异喹啉及其衍生物
• 英文名称: (2R,3S)-4-Acetyl-1-[4-(isoquinolin-4-ylmethoxy)-benzenesulfonyl]-3-methyl-piperazine-2-carboxylic acid allyloxy-amide
• CAS: 683207-30-9
• 化学式: C₂₇H₃₀N₄O₆S
• 分子量: 538.624
• InChiKey: HGOGLXDAAVLUSV-AFMDSPMNSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.66
• 重原子数：
  38.0
• 可旋转键数：
  9.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.3
• 拓扑面积：
  118.14
• 氢给体数：
  1.0
• 氢受体数：
  7.0

反应信息

• 作为反应物：
  描述：

  (2R,3S)-4-Acetyl-1-[4-(isoquinolin-4-ylmethoxy)-benzenesulfonyl]-3-methyl-piperazine-2-carboxylic acid allyloxy-amide 在 四(三苯基膦)钯 、 甲酸 、 三乙胺 作用下， 生成 (2R,3S)-4-Acetyl-1-[4-(isoquinolin-4-ylmethoxy)-benzenesulfonyl]-3-methyl-piperazine-2-carboxylic acid hydroxyamide
  参考文献：
  名称：

  Synthesis and biological activity of piperazine-Based dual MMP-13 and TNF-α converting enzyme inhibitors

  摘要：

  A series of novel MMP-13 and TNF-alpha converting enzyme inhibitors based on piperazine 2-hydroxamic acid scaffolds are described. The TACE, MMP-1 and MMP-13 activity of these inhibitors as well as the effect of substitution of the piperazine nitro-en and the P-1' benzyloxy tailpiece is discussed. Moderate in vivo activity is observed with several members of this group. (C) 2003 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(03)00666-8
• 作为产物：
  描述：

  在 1-羟基苯并三唑 、 1-(3-二甲基氨基丙基)-3-乙基碳二亚胺 、 三乙胺 、 N,N-二异丙基乙胺 、 三苯基膦 、 三氟乙酸 、 偶氮二甲酸二乙酯 作用下， 以 二氯甲烷 、 N,N-二甲基甲酰胺 为溶剂， 生成 (2R,3S)-4-Acetyl-1-[4-(isoquinolin-4-ylmethoxy)-benzenesulfonyl]-3-methyl-piperazine-2-carboxylic acid allyloxy-amide
  参考文献：
  名称：

  Synthesis and biological activity of piperazine-Based dual MMP-13 and TNF-α converting enzyme inhibitors

  摘要：

  A series of novel MMP-13 and TNF-alpha converting enzyme inhibitors based on piperazine 2-hydroxamic acid scaffolds are described. The TACE, MMP-1 and MMP-13 activity of these inhibitors as well as the effect of substitution of the piperazine nitro-en and the P-1' benzyloxy tailpiece is discussed. Moderate in vivo activity is observed with several members of this group. (C) 2003 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(03)00666-8