2-phenyl-4a,5,6,7,8,8a-hexahydro-3H-quinazolin-4-one | 206760-25-0

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二氮杂萘
• 英文名称: 2-phenyl-4a,5,6,7,8,8a-hexahydro-3H-quinazolin-4-one
• 英文别名: (4aR,8aS)-2-Phenyl-4a,5,6,7,8,8a-hexahydroquinazolin-4(3H)-one；(4aR,8aS)-2-phenyl-4a,5,6,7,8,8a-hexahydro-3H-quinazolin-4-one
• CAS: 206760-25-0
• 化学式: C₁₄H₁₆N₂O
• 分子量: 228.294
• InChiKey: RCAPGWZFJOISTB-NEPJUHHUSA-N

物化性质

• 沸点：
  366.9±25.0 °C(Predicted)
• 密度：
  1.27±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.1
• 重原子数：
  17
• 可旋转键数：
  1
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.43
• 拓扑面积：
  41.5
• 氢给体数：
  1
• 氢受体数：
  2

反应信息

• 作为产物：
  描述：

  2-benzyloxycarbonylamino-cyclohexanecarboxylic acid 在 氢溴酸 、 溶剂黄146 、 三乙胺 作用下， 以 四氢呋喃 、 乙醇 为溶剂， 反应 126.0h， 生成 2-phenyl-4a,5,6,7,8,8a-hexahydro-3H-quinazolin-4-one
  参考文献：
  名称：

  Preparation of cycloalkane-fused dihydropyrimidin-4(3H)-one enantiomers

  摘要：

  Racemic cis-2-amino-1-cyclopentane- or -cyclohexane-1-carboxylic acid was reacted with (R)-alpha-methylbenzylamine to form homochiral amides 3, 4 and 8, 9. The ring closures of 3, 4 and 8, 9 with aryl imidates resulted in cyclopentane cis-fused and cyclohexane cis- and trans-fused dihydropyrimidin-4-one enantiomers with loss of the N-substituent. The absolute configurations were determined by hydrolysis of 5, 6 and 10-13 to the corresponding amino acids. (C) 1998 Published by Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0957-4166(98)00069-x

文献信息

• Preparation of cycloalkane-fused dihydropyrimidin-4(3H)-one enantiomers
  作者：Zsolt Szakonyi、Ferenc Fülöp、Gábor Bernáth、Gabriella Török、Antal Péter

  DOI：10.1016/s0957-4166(98)00069-x

  日期：1998.3

  Racemic cis-2-amino-1-cyclopentane- or -cyclohexane-1-carboxylic acid was reacted with (R)-alpha-methylbenzylamine to form homochiral amides 3, 4 and 8, 9. The ring closures of 3, 4 and 8, 9 with aryl imidates resulted in cyclopentane cis-fused and cyclohexane cis- and trans-fused dihydropyrimidin-4-one enantiomers with loss of the N-substituent. The absolute configurations were determined by hydrolysis of 5, 6 and 10-13 to the corresponding amino acids. (C) 1998 Published by Elsevier Science Ltd. All rights reserved.