9-[2-(2-fluorophenyl)ethyl]-N-(3-methylbutyl)-4-nitro-8,11-dioxo-2-oxa-9,12-diazatricyclo[13.3.1.1~3,7~]icosa-1(19),3(20),4,6,15,17-hexaene-13-carboxamide

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 大环内酰胺类
• 英文名称: 9-[2-(2-fluorophenyl)ethyl]-N-(3-methylbutyl)-4-nitro-8,11-dioxo-2-oxa-9,12-diazatricyclo[13.3.1.1~3,7~]icosa-1(19),3(20),4,6,15,17-hexaene-13-carboxamide
• 英文别名: 9-[2-(2-fluorophenyl)ethyl]-N-(3-methylbutyl)-4-nitro-8,11-dioxo-2-oxa-9,12-diazatricyclo[13.3.1.13,7]icosa-1(18),3,5,7(20),15(19),16-hexaene-13-carboxamide
• 化学式: C₃₁H₃₃FN₄O₆
• 分子量: 576.625
• InChiKey: YOUJJKOOTWUCEO-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.2
• 重原子数：
  42
• 可旋转键数：
  7
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.32
• 拓扑面积：
  134
• 氢给体数：
  2
• 氢受体数：
  7

反应信息

• 作为产物：
  描述：

  3-氟-4-硝基苯甲酸 、 溴乙酸 、 2-氟苯乙胺 、 N-α-9-fluorenylmethoxycarbonyl-m-hydroxytyrosine 、 alkaline earth salt of/the/ methylsulfuric acid 以79%的产率得到9-[2-(2-fluorophenyl)ethyl]-N-(3-methylbutyl)-4-nitro-8,11-dioxo-2-oxa-9,12-diazatricyclo[13.3.1.1~3,7~]icosa-1(19),3(20),4,6,15,17-hexaene-13-carboxamide
  参考文献：
  名称：

  Solid support synthesis of 14- and 17-membered macrocycles via the SNAr methodology

  摘要：

  Efficient assembly of 14-membered macrocycles utilizing the SNAr of fluorine in 3-fluoro-4-nitrobenzoic acid with the OH of 3-hydroxytyrosine on solid support is reported. The flexibility of this synthesis, as well as the excellent purity (>90%) of the final products are the distinctive characteristic of the resultant library. (C) 1999 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0040-4020(99)00900-x