3,9-dibenzyl-6,12-diphenyl-3,9-diazahexacyclo[6.4.0.0(2,7).0(4,11).0(5,10)]dodecane-1,5,7,11-tetrakis(methyleneacetate) | 1166395-74-9

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 哌啶类
• 英文名称: 3,9-dibenzyl-6,12-diphenyl-3,9-diazahexacyclo[6.4.0.0(2,7).0(4,11).0(5,10)]dodecane-1,5,7,11-tetrakis(methyleneacetate)
• CAS: 1166395-74-9
• 化学式: C₄₈H₅₀N₂O₈
• 分子量: 782.934
• InChiKey: BPJVPTOOHQJCEE-FDRNIHDRSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.3
• 重原子数：
  58.0
• 可旋转键数：
  14.0
• 环数：
  10.0
• sp3杂化的碳原子比例：
  0.42
• 拓扑面积：
  111.68
• 氢给体数：
  0.0
• 氢受体数：
  10.0

反应信息

• 作为产物：
  描述：

  3,9-dibenzyl-1,5,7,11-tetrahydroxymethyl-6,12-diphenyl-3,9-diazapentacyclo[6.4.0.02,7.04,11.05,10]dodecane-1,5,7,11-tetracarboxylate 、 乙酰氯 在 吡啶 作用下， 反应 72.0h， 以50%的产率得到3,9-dibenzyl-6,12-diphenyl-3,9-diazahexacyclo[6.4.0.0(2,7).0(4,11).0(5,10)]dodecane-1,5,7,11-tetrakis(methyleneacetate)
  参考文献：
  名称：

  Evaluation of substrate and inhibitor properties of a novel MDR modulator H17 towards transmembrane efflux pumps

  摘要：

  Substrate and inhibitor properties of H17 as novel modulator of transmembrane efflux pump activities have been characterized in an in situ absorption model. Poor substrate properties towards P glycoprotein (P-gp) and multidrug resistance-associated protein (MRP) have been demonstrated. In competition with a MRP substrate H17 proved to have strong MRP-inhibiting properties. The profile of a strong inhibitor with poor substrate properties makes H17 a perspective hopeful candidate for effective therapies of transmembrane efflux pump activities. (C) 2008 Elsevier Masson SAS. All rights reserved.

  DOI：

  10.1016/j.ejmech.2008.07.014