(2R)-2-[13-[6-[13-[(1R)-1-carboxy-2-sulfanylethyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]hexyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]-3-sulfanylpropanoic acid | 1412450-79-3

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡啶及其衍生物
• 英文名称: (2R)-2-[13-[6-[13-[(1R)-1-carboxy-2-sulfanylethyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]hexyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]-3-sulfanylpropanoic acid
• CAS: 1412450-79-3
• 化学式: C₄₀H₃₀N₄O₁₂S₂
• 分子量: 822.83
• InChiKey: DQCAXTTVNAIKAJ-UIOOFZCWSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.3
• 重原子数：
  58
• 可旋转键数：
  13
• 环数：
  8.0
• sp3杂化的碳原子比例：
  0.25
• 拓扑面积：
  226
• 氢给体数：
  4
• 氢受体数：
  14

反应信息

• 作为产物：
  描述：

  在 三乙基硅烷 、 三氟乙酸 作用下， 以 二氯甲烷 为溶剂， 反应 1.0h， 以67%的产率得到(2R)-2-[13-[6-[13-[(1R)-1-carboxy-2-sulfanylethyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]hexyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]-3-sulfanylpropanoic acid
  参考文献：
  名称：

  Structural Parameters Governing the Dynamic Combinatorial Synthesis of Catenanes in Water

  摘要：

  We report the first dynamic combinatorial synthesis in water of an all acceptor [2]catenane and of different types of donor-acceptor [2] and [3]catenanes. Linking two electron-deficient motifs within one building block using a series of homologous alkyl chains provides efficient and selective access to a variety of catenanes and offers an unprecedented opportunity to explore the parameters that govern their synthesis in water. In this series, catenane assembly is controlled by a fine balance between kinetics and thermodynamics and subtle variations in the building block structure, such as the linker length and building block chirality. A remarkable and unexpected odd-even effect with respect to the number of atoms in the alkyl linker is reported.

  DOI：

  10.1021/ja3075727