| 1400275-69-5

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二氮杂萘
• CAS: 1400275-69-5
• 化学式: C₃₆H₄₁N₉O₅
• 分子量: 679.779
• InChiKey: OEYRHYCQSQBHGS-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.11
• 重原子数：
  50.0
• 可旋转键数：
  11.0
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.33
• 拓扑面积：
  196.23
• 氢给体数：
  4.0
• 氢受体数：
  11.0

反应信息

• 作为反应物：
  描述：

  6,6'-(pyridazin-3,6-diyl)bis-2-pyridylcarboxylic acid 、 在 benzotriazol-1-yloxyl-tris-(pyrrolidino)-phosphonium hexafluorophosphate 、 三乙胺 作用下， 以 氯仿 为溶剂， 反应 12.0h， 以88%的产率得到N-[7-[C-hydroxy-N-[6-[(1-hydroxy-2,2-dimethylpropylidene)amino]pyridin-2-yl]carbonimidoyl]-5-(2-methylpropoxy)-1,8-naphthyridin-2-yl]-7-[[hydroxy-[6-[6-[6-[C-hydroxy-N-[7-[C-hydroxy-N-[7-[C-hydroxy-N-[6-[(1-hydroxy-2,2-dimethylpropylidene)amino]pyridin-2-yl]carbonimidoyl]-5-(2-methylpropoxy)-1,8-naphthyridin-2-yl]carbonimidoyl]-5-(2-methylpropoxy)-1,8-naphthyridin-2-yl]carbonimidoyl]pyridin-2-yl]pyridazin-3-yl]pyridin-2-yl]methylidene]amino]-4-(2-methylpropoxy)-1,8-naphthyridine-2-carboximidic acid
  参考文献：
  名称：

  Identification of a Foldaxane Kinetic Byproduct during Guest-Induced Single to Double Helix Conversion

  摘要：

  An aromatic oligoamide sequence was designed and synthesized to fold in a single helix having a large cavity and to behave as a host for a dumbbell-shaped guest derived from tartaric acid. NMR, molecular modeling, and circular dichroism (CD) evidence demonstrated the rapid formation of this 1:1 host-guest complex and induction of the helix handedness of the host by the guest. This complex was found to be a long-lived kinetic supramolecular byproduct, as it slowly transformed into a 2:2 host-guest complex with two guest molecules bound at the extremities of a double helix formed by the host, as shown by NMR and CD spectroscopy and a solid-state structure. The guest also induced the handedness of the double helical host, but with an opposite bias. The chiroptical properties of the system were thus found to revert with time as the 1:1 complex formed first, followed by the 2:2 complex.

  DOI：

  10.1021/ja3064364
• 作为产物：
  描述：

  在 三氟乙酸 作用下， 以 二氯甲烷 为溶剂， 反应 6.0h， 生成
  参考文献：
  名称：

  Identification of a Foldaxane Kinetic Byproduct during Guest-Induced Single to Double Helix Conversion

  摘要：

  An aromatic oligoamide sequence was designed and synthesized to fold in a single helix having a large cavity and to behave as a host for a dumbbell-shaped guest derived from tartaric acid. NMR, molecular modeling, and circular dichroism (CD) evidence demonstrated the rapid formation of this 1:1 host-guest complex and induction of the helix handedness of the host by the guest. This complex was found to be a long-lived kinetic supramolecular byproduct, as it slowly transformed into a 2:2 host-guest complex with two guest molecules bound at the extremities of a double helix formed by the host, as shown by NMR and CD spectroscopy and a solid-state structure. The guest also induced the handedness of the double helical host, but with an opposite bias. The chiroptical properties of the system were thus found to revert with time as the 1:1 complex formed first, followed by the 2:2 complex.

  DOI：

  10.1021/ja3064364