Benzoic acid, 2,6-dichloro-, (3S)-5-[[(4S)-5-methyl-1,1-dioxido-3-oxo-4-propyl-1,2,5-thiadiazolidin-2-yl]methoxy]-2,5-dioxo-3-[[(phenylmethoxy)carbonyl]amino]pentyl ester | 1310410-00-4

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: Benzoic acid, 2,6-dichloro-, (3S)-5-[[(4S)-5-methyl-1,1-dioxido-3-oxo-4-propyl-1,2,5-thiadiazolidin-2-yl]methoxy]-2,5-dioxo-3-[[(phenylmethoxy)carbonyl]amino]pentyl ester
• 英文别名: [(3S)-5-[[(4S)-5-methyl-1,1,3-trioxo-4-propyl-1,2,5-thiadiazolidin-2-yl]methoxy]-2,5-dioxo-3-(phenylmethoxycarbonylamino)pentyl] 2,6-dichlorobenzoate
• CAS: 1310410-00-4
• 化学式: C₂₇H₂₉Cl₂N₃O₁₀S
• 分子量: 658.513
• InChiKey: ZMVMHSITBIEOFV-SFTDATJTSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4
• 重原子数：
  43
• 可旋转键数：
  16
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.37
• 拓扑面积：
  174
• 氢给体数：
  1
• 氢受体数：
  11

反应信息

• 作为产物：
  描述：

  (L)-4-n-propyl-5-methyl-2-chloromethyl 1,2,4-thiadiazolidin-3-one-1,1-dioxide 、 carbobenzoxy-L-aspart-1-yl-[(2,6-dichlorobenzoyl)oxy]-methane 在 sodium iodide 、 1,8-二氮杂双环[5.4.0]十一碳-7-烯 作用下， 以 丙酮 、 二氯甲烷 为溶剂， 反应 10.0h， 以25%的产率得到Benzoic acid, 2,6-dichloro-, (3S)-5-[[(4S)-5-methyl-1,1-dioxido-3-oxo-4-propyl-1,2,5-thiadiazolidin-2-yl]methoxy]-2,5-dioxo-3-[[(phenylmethoxy)carbonyl]amino]pentyl ester
  参考文献：
  名称：

  Dual function inhibitors of relevance to chronic obstructive pulmonary disease

  摘要：

  The general strategy and rationale underlying the design of COPD therapeutics that possess protease inhibitory activity and are also capable of releasing a species that attenuates inflammation by inhibiting caspase-1, are described. The synthesis and in vitro biochemical evaluation of a dual function molecule that sequentially inhibits HNE and caspase-1 in a time-dependent manner is reported. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2010.12.033

文献信息

• Dual function inhibitors of relevance to chronic obstructive pulmonary disease
  作者：Dengfeng Dou、Guijia He、Kevin R. Alliston、William C. Groutas

  DOI：10.1016/j.bmcl.2010.12.033

  日期：2011.5

  The general strategy and rationale underlying the design of COPD therapeutics that possess protease inhibitory activity and are also capable of releasing a species that attenuates inflammation by inhibiting caspase-1, are described. The synthesis and in vitro biochemical evaluation of a dual function molecule that sequentially inhibits HNE and caspase-1 in a time-dependent manner is reported. (C) 2010 Elsevier Ltd. All rights reserved.