3,3'-dimethyl-10,10'-((1R,2R)-1,2-cyclohexylene)bis(pyrimido[4,5-b]quinoline-2,4(3H,10H)-dione) | 195143-09-0

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 喹啉及其衍生物
• 英文名称: 3,3'-dimethyl-10,10'-((1R,2R)-1,2-cyclohexylene)bis(pyrimido[4,5-b]quinoline-2,4(3H,10H)-dione)
• CAS: 195143-09-0
• 化学式: C₃₀H₂₆N₆O₄
• 分子量: 534.574
• InChiKey: VFYXZVXHQSQVJO-DNQXCXABSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.07
• 重原子数：
  40.0
• 可旋转键数：
  2.0
• 环数：
  7.0
• sp3杂化的碳原子比例：
  0.27
• 拓扑面积：
  113.78
• 氢给体数：
  0.0
• 氢受体数：
  10.0

反应信息

• 作为反应物：
  描述：

  3,3'-dimethyl-10,10'-((1R,2R)-1,2-cyclohexylene)bis(pyrimido[4,5-b]quinoline-2,4(3H,10H)-dione) 在 (4R,9R)-Me₂PNPH 、 (4S,9R)-Me₂PNPH 作用下， 以 氘代氯仿 为溶剂， 生成 3-Methyl-10-[(1R,2R)-2-(3-methyl-2,4-dioxo-1,3,4,5-tetrahydro-2H-pyrimido[4,5-b]quinolin-10-yl)-cyclohexyl]-10H-pyrimido[4,5-b]quinoline-2,4-dione
  参考文献：
  名称：

  Synthesis and reactivities of a novel flavoenzyme model, 5-deazaflavin with C2-symmetry

  摘要：

  The tide model compound represents a redox property of the active site of flavoenzymes and an environmental effect of the apoproteins. Its stereostructure was elucidated by H-1-NMR spectra and energy minimum calculations. The stereoselectivity of this model was observed during the reaction with Me2PNPH, as NAD(P)H model. (C) 1997 Elsevier Science Ltd.

  DOI：

  10.1016/s0957-4166(97)00269-3
• 作为产物：
  描述：

  1-甲基巴比妥酸 在 水 、 N,N-二异丙基乙胺 、 三氯氧磷 作用下， 以 N,N-二甲基甲酰胺 、 正丁醇 为溶剂， 反应 53.0h， 生成 3,3'-dimethyl-10,10'-((1R,2R)-1,2-cyclohexylene)bis(pyrimido[4,5-b]quinoline-2,4(3H,10H)-dione)
  参考文献：
  名称：

  Synthesis and reactivities of a novel flavoenzyme model, 5-deazaflavin with C2-symmetry

  摘要：

  The tide model compound represents a redox property of the active site of flavoenzymes and an environmental effect of the apoproteins. Its stereostructure was elucidated by H-1-NMR spectra and energy minimum calculations. The stereoselectivity of this model was observed during the reaction with Me2PNPH, as NAD(P)H model. (C) 1997 Elsevier Science Ltd.

  DOI：

  10.1016/s0957-4166(97)00269-3