methyl (9-chloro-5-methyl-2-oxo-2,3,4,5-tetrahydro-1H-1,5-benzodiazepin-1-yl)acetate | 1310699-79-6

• 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: methyl (9-chloro-5-methyl-2-oxo-2,3,4,5-tetrahydro-1H-1,5-benzodiazepin-1-yl)acetate
• 英文别名: Methyl 2-(6-chloro-1-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl)acetate
• CAS: 1310699-79-6
• 化学式: C₁₃H₁₅ClN₂O₃
• 分子量: 282.727
• InChiKey: QECVHXCHDUDDHV-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.7
• 重原子数：
  19
• 可旋转键数：
  3
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.38
• 拓扑面积：
  49.8
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  methyl (9-chloro-5-methyl-2-oxo-2,3,4,5-tetrahydro-1H-1,5-benzodiazepin-1-yl)acetate 在 1-羟基苯并三唑 、 1-(3-二甲基氨基丙基)-3-乙基碳二亚胺 、 sodium hydroxide 作用下， 以 四氢呋喃 、 甲醇 、 水 为溶剂， 反应 5.0h， 生成 2-(9-chloro-5-methyl-2-oxo-2,3,4,5-tetrahydro-1H-1,5-benzodiazepin-1-yl)-N-[(1S)-1-phenylethyl]acetamide
  参考文献：
  名称：

  Isolation and Characterization of Atropisomers of Seven-Membered-Ring Benzolactams

  摘要：

  The atropisomeric properties of seven-membered-ring benzolactams (7a-c and 8a) [1,5-benzodiazepin-2-one (a), 1,5-benzothiazepin-4-one (b), and 1-benzazepin-2-one (c)] were examined. The atropisomers were isolated as the diastereomers with an (S)-phenethylamide moiety, which were characterized by X-ray crystallography, and the barriers to their interconversion were clarified.

  DOI：

  10.1021/jo2008725
• 作为产物：
  描述：

  3-chloro-N-methyl-2-nitroaniline 在 磷酸 、 硫酸 、 sodium hydride 、 锌 作用下， 以 1,4-二氧六环 、 水 、 N,N-二甲基甲酰胺 为溶剂， 反应 10.0h， 生成 methyl (9-chloro-5-methyl-2-oxo-2,3,4,5-tetrahydro-1H-1,5-benzodiazepin-1-yl)acetate
  参考文献：
  名称：

  Isolation and Characterization of Atropisomers of Seven-Membered-Ring Benzolactams

  摘要：

  The atropisomeric properties of seven-membered-ring benzolactams (7a-c and 8a) [1,5-benzodiazepin-2-one (a), 1,5-benzothiazepin-4-one (b), and 1-benzazepin-2-one (c)] were examined. The atropisomers were isolated as the diastereomers with an (S)-phenethylamide moiety, which were characterized by X-ray crystallography, and the barriers to their interconversion were clarified.

  DOI：

  10.1021/jo2008725