N,N',N'',N'''-Tetrakis(2-aminoethyl)-25,26,27,28-tetrabutoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15(26),16,18,21,23-dodecaene-5,11,17,23-tetracarboxamide | 1225340-04-4

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯酚醚
• 英文名称: N,N',N'',N'''-Tetrakis(2-aminoethyl)-25,26,27,28-tetrabutoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15(26),16,18,21,23-dodecaene-5,11,17,23-tetracarboxamide
• 英文别名: 5-N,11-N,17-N,23-N-tetrakis(2-aminoethyl)-25,26,27,28-tetrabutoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-5,11,17,23-tetracarboxamide
• CAS: 1225340-04-4
• 化学式: C₅₆H₈₀N₈O₈
• 分子量: 993.3
• InChiKey: RHQCWGRQTSFRIA-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.9
• 重原子数：
  72
• 可旋转键数：
  28
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  257
• 氢给体数：
  8
• 氢受体数：
  12

反应信息

• 作为产物：
  描述：

  在 三氟乙酸 作用下， 生成 N,N',N'',N'''-Tetrakis(2-aminoethyl)-25,26,27,28-tetrabutoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15(26),16,18,21,23-dodecaene-5,11,17,23-tetracarboxamide
  参考文献：
  名称：

  Discovery of a synthetic dual inhibitor of HIV and HCV infection based on a tetrabutoxy-calix[4]arene scaffold

  摘要：

  A potential anti-HIV and HCV drug candidate is highly desirable as coinfection has become a worldwide public health challenge. A potent compound based on a tetrabutoxy-calix[4] arene scaffold that possesses dual inhibition for both HIV and HCV is described. Structural activity relationship studies demonstrate the effects of lower-rim alkylation in maintaining cone conformation and upper-rim interacting head groups on the calix[4] arene play key roles for its potent dual antiviral activities. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2010.02.043