N,N'-[(3,7-di-tert-butyl-5,5-dioxo-5,10-dihydro-5λ⁶-phenothiazine-1,9-diyl)bis(azanediylcarbonothioyl)]bis(2,3,4,6-tetra-O-acetyl-β-D-glucopyranosylamine) | 1420293-55-5

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 羧酸及其衍生物
• 英文名称: N,N'-[(3,7-di-tert-butyl-5,5-dioxo-5,10-dihydro-5λ⁶-phenothiazine-1,9-diyl)bis(azanediylcarbonothioyl)]bis(2,3,4,6-tetra-O-acetyl-β-D-glucopyranosylamine)
• 英文别名: [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[3,7-ditert-butyl-5,5-dioxo-9-[[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]carbamothioylamino]-10H-phenothiazin-1-yl]carbamothioylamino]oxan-2-yl]methyl acetate
• CAS: 1420293-55-5
• 化学式: C₅₀H₆₅N₅O₂₀S₃
• 分子量: 1152.29
• InChiKey: VQKKVXPIXBFWQY-GBNQVRLISA-N

物化性质

• 熔点：
  152-155 °C
• 沸点：
  986.7±75.0 °C(predicted)
• 密度：
  1.42±0.1 g/cm3(Temp: 20 °C; Press: 760 Torr)(predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  4.1
• 重原子数：
  78
• 可旋转键数：
  24
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.56
• 拓扑面积：
  396
• 氢给体数：
  5
• 氢受体数：
  23

反应信息

• 作为反应物：
  描述：

  N,N'-[(3,7-di-tert-butyl-5,5-dioxo-5,10-dihydro-5λ⁶-phenothiazine-1,9-diyl)bis(azanediylcarbonothioyl)]bis(2,3,4,6-tetra-O-acetyl-β-D-glucopyranosylamine) 、 1,8-二氮杂双环[5.4.0]十一碳-7-烯 以 乙腈 为溶剂， 生成
  参考文献：
  名称：

  Synthesis and enantiomeric recognition studies of a novel 5,5-dioxophenothiazine-1,9 bis(thiourea) containing glucopyranosyl groups

  摘要：

  A novel optically active 5,5-dioxophenothiazine-1,9 bis(thiourea) containing glucopyranosyl groups was synthesized and its enantiomeric recognition properties were examined towards the enantiomers of tetrabutylammonium salts of chiral alpha-hydroxy and N-protected alpha-amino acids using UV-vis spectroscopy. (C) 2012 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tetasy.2012.11.020
• 作为产物：
  描述：

  3,7-di-tert-butyl-10H-phenothiazine-1,9-diamine 5,5-dioxide 、 2,3,4,6-tetra-O-acetyl-β-D-glucopyranosyl isothiocyanate 在 吡啶 作用下， 反应 1.0h， 以34%的产率得到N,N'-[(3,7-di-tert-butyl-5,5-dioxo-5,10-dihydro-5λ⁶-phenothiazine-1,9-diyl)bis(azanediylcarbonothioyl)]bis(2,3,4,6-tetra-O-acetyl-β-D-glucopyranosylamine)
  参考文献：
  名称：

  Synthesis and enantiomeric recognition studies of a novel 5,5-dioxophenothiazine-1,9 bis(thiourea) containing glucopyranosyl groups

  摘要：

  A novel optically active 5,5-dioxophenothiazine-1,9 bis(thiourea) containing glucopyranosyl groups was synthesized and its enantiomeric recognition properties were examined towards the enantiomers of tetrabutylammonium salts of chiral alpha-hydroxy and N-protected alpha-amino acids using UV-vis spectroscopy. (C) 2012 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tetasy.2012.11.020