6,6-dichloro-4,4-di(morpholino)-3-tert-butyl-3,4-dihydrospiro[1,3,2-benzoxazaphosphorine][2λ5,4λ5,6λ5][1,3,5,2,4,6]triazatriphosphorine | 1227724-60-8

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 恶嗪烷类
• 英文名称: 6,6-dichloro-4,4-di(morpholino)-3-tert-butyl-3,4-dihydrospiro[1,3,2-benzoxazaphosphorine][2λ5,4λ5,6λ5][1,3,5,2,4,6]triazatriphosphorine
• 英文别名: 3'-tert-butyl-2,2-dichloro-6,6-dimorpholin-4-ylspiro[1,5-diaza-3-azanida-2lambda5,6lambda5-diphospha-4-phosphoniacyclohexa-1,5-diene-4,2'-4H-1,3,2-benzoxazaphosphinin-2-ium]；3'-tert-butyl-2,2-dichloro-6,6-dimorpholin-4-ylspiro[1,5-diaza-3-azanida-2λ5,6λ5-diphospha-4-phosphoniacyclohexa-1,5-diene-4,2'-4H-1,3,2-benzoxazaphosphinin-2-ium]
• CAS: 1227724-60-8
• 化学式: C₁₉H₃₁Cl₂N₆O₃P₃
• 分子量: 555.321
• InChiKey: XFPPHKQQWLIRCH-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4
• 重原子数：
  33
• 可旋转键数：
  3
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.68
• 拓扑面积：
  63.1
• 氢给体数：
  0
• 氢受体数：
  9

反应信息

• 作为产物：
  描述：

  吗啉 、 4,4,6,6-tetrachloro-3-tert-butyl-3,4-dihydro-spiro[1,3,2-benzoxazaphosphorine][2λ5,4λ5,6λ5][1,3,5,2,4,6]triazatriphosphorine 在 三乙胺 作用下， 以 甲苯 为溶剂， 反应 24.0h， 以60%的产率得到6,6-dichloro-4,4-di(morpholino)-3-tert-butyl-3,4-dihydrospiro[1,3,2-benzoxazaphosphorine][2λ5,4λ5,6λ5][1,3,5,2,4,6]triazatriphosphorine
  参考文献：
  名称：

  Microwave-assisted and conventional synthesis and stereogenic properties of monospirocyclotriphosphazene derivatives

  摘要：

  The reactions of hexachlorocyclotriphosphazene, N3P3Cl6, with N/O donor type N-alkyl or (aryl)-o-hydroxybenzylamines HO(C6H4)CH2NHR(Ar), [R(Ar) = C(CH3)(3) (1), Ph (2)] produce monospirocyclic tetra-chlorocyclotriphosphazenes (1a and 2a). The geminal substituted cyclotriphosphazenes (1b, 1d, 2b and 2d) are obtained from the reactions of 1 equiv. of la and 2a with 2 equiv. of pyrrolidine or morpholine in THF, while the fully substituted phosphazenes (1c, 1e, 2c and 2e) are formed from the reactions of 1a and 2a with the excess pyrrolidine or morpholine in toluene, between 24 and 48 h. The microwave-assisted reactions of la and 2a with excess pyrrolidine or morpholine in toluene afford the fully substituted products with higher yields than those which were obtained by conventional methods. The structural investigations of the compounds have been verified by elemental analyses, ESI-MS, FTIR, H-1, C-13, P-31 NMR and HETCOR techniques. The crystal structure of 2a is determined by X-ray crystallography and the phosphazene ring is in the flattened boat form. Compounds 1b, 1d, 2b and 2d in which the spiro aryloxy moiety provides the one centre of chirality exist as racemates and the chirality has been confirmed by P-31 NMR spectroscopy on addition of a chiral solvating agent (CSA), (S)-(+)-2,2,2-tri-fluoro-1-(9'-anthryl)ethanol. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.poly.2010.02.002