6-methyl-4,8,9-triphenyl-2-oxa-3,7-diazaspiro[4.4]nona-3,6-dien-1-one

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 二苯乙烯类
• 英文名称: 6-methyl-4,8,9-triphenyl-2-oxa-3,7-diazaspiro[4.4]nona-3,6-dien-1-one
• 英文别名: 6-Methyl-4,8,9-triphenyl-2-oxa-3,7-diazaspiro[4.4]nona-3,6-dien-1-one
• 化学式: C₂₅H₂₀N₂O₂
• 分子量: 380.446
• InChiKey: XZWVVEGNZISZRA-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.8
• 重原子数：
  29
• 可旋转键数：
  3
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.16
• 拓扑面积：
  51
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  苯甲腈 N-氧化物 、 6-methyl-4,8,9-triphenyl-2-oxa-3,7-diazaspiro[4.4]nona-3,6-dien-1-one 以 1,4-二氧六环 为溶剂， 生成 N-[(2-methyl-4,5-diphenyl-1H-pyrrole-3-carbonyl)oxy]benzamide
  参考文献：
  名称：

  Structural Studies of aN-[(N-Unsubstituted Pyrrole-3-carbonyl)oxy]benzamide and its Precursor Spiro[isoxazole-4,3′-pyrrole]

  摘要：

  The structures of 6-methyl-4,8.9-triphenyl-2-oxa-3,7-diazaspiro[4,4]nona-3,6-dien-l-one (3) and N-[(2-Methyl-4 -diphenyl-1H-pyrrole-3-carbonnyl)oxy]benzamide (4) were established by X-ray crystal-structure analysis. A significant improvement in the procedure currently available for the synthesis of these compounds is described. Ab initio and DFT calculations Acre carried out on the compound 4 and its precursor 3, and compared with X-ray results. In particular, to relate structural features to biological properties, the conformational characteristics and rotational barrier of compound 4 were studied.

  DOI：

  10.1002/1522-2675(200201)85:1<196::aid-hlca196>3.0.co;2-q
• 作为产物：
  描述：

  4-甲基-2-苯基-2-噁唑啉-5-酮 、 3-phenyl-4-benzylideneisoxazol-5(4H)-one 以 甲苯 为溶剂， 反应 0.17h， 以68%的产率得到6-methyl-4,8,9-triphenyl-2-oxa-3,7-diazaspiro[4.4]nona-3,6-dien-1-one
  参考文献：
  名称：

  Structural Studies of aN-[(N-Unsubstituted Pyrrole-3-carbonyl)oxy]benzamide and its Precursor Spiro[isoxazole-4,3′-pyrrole]

  摘要：

  The structures of 6-methyl-4,8.9-triphenyl-2-oxa-3,7-diazaspiro[4,4]nona-3,6-dien-l-one (3) and N-[(2-Methyl-4 -diphenyl-1H-pyrrole-3-carbonnyl)oxy]benzamide (4) were established by X-ray crystal-structure analysis. A significant improvement in the procedure currently available for the synthesis of these compounds is described. Ab initio and DFT calculations Acre carried out on the compound 4 and its precursor 3, and compared with X-ray results. In particular, to relate structural features to biological properties, the conformational characteristics and rotational barrier of compound 4 were studied.

  DOI：

  10.1002/1522-2675(200201)85:1<196::aid-hlca196>3.0.co;2-q

文献信息

• Structural Studies of aN-[(N-Unsubstituted Pyrrole-3-carbonyl)oxy]benzamide and its Precursor Spiro[isoxazole-4,3′-pyrrole]
  作者：Giovanni Grassi、Massimiliano Cordaro、Giuseppe Bruno、Francesco Nicolò

  DOI：10.1002/1522-2675(200201)85:1<196::aid-hlca196>3.0.co;2-q

  日期：2002.1

  The structures of 6-methyl-4,8.9-triphenyl-2-oxa-3,7-diazaspiro[4,4]nona-3,6-dien-l-one (3) and N-[(2-Methyl-4 -diphenyl-1H-pyrrole-3-carbonnyl)oxy]benzamide (4) were established by X-ray crystal-structure analysis. A significant improvement in the procedure currently available for the synthesis of these compounds is described. Ab initio and DFT calculations Acre carried out on the compound 4 and its precursor 3, and compared with X-ray results. In particular, to relate structural features to biological properties, the conformational characteristics and rotational barrier of compound 4 were studied.