N-acetyl-N,O-di(propylcarbamoyl)hydroxylamine | 88074-39-9

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 有机碳酸及其衍生物
• 英文名称: N-acetyl-N,O-di(propylcarbamoyl)hydroxylamine
• 英文别名: N-((Propylamino)carbonyl)-N-(((propylamino)carbonyl)oxy)acetamide；N-(Propylcarbamoyl)-N-[(propylcarbamoyl)oxy]acetamide；[acetyl(propylcarbamoyl)amino] N-propylcarbamate
• CAS: 88074-39-9
• 化学式: C₁₀H₁₉N₃O₄
• 分子量: 245.279
• InChiKey: SDVNEYFNWCZEDS-UHFFFAOYSA-N

物化性质

• 密度：
  1.134±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.6
• 重原子数：
  17
• 可旋转键数：
  6
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.7
• 拓扑面积：
  87.7
• 氢给体数：
  2
• 氢受体数：
  4

反应信息

• 作为产物：
  描述：

  异氰酸丙酯 、 乙酰氧肟酸 在 三乙胺 作用下， 以 二氯甲烷 为溶剂， 反应 20.0h， 生成 N-acetyl-N,O-di(propylcarbamoyl)hydroxylamine
  参考文献：
  名称：

  The Ribonucleotide Reductase R1 Inhibitor N-Acetyl-N,O-di(propylcarbamoyl)hydroxylamine, an Analogue of Caracemide

  摘要：

  The molecular structure of the caracemide analogue N-acetyl-N, O-di(propylcarbamoyl)hydroxylamine (Chemical Abstracts nomenclature: N-[(propylamino)carbonyl]-N-{[(propylamino)carbonyl] oxy}acetamide), C10H19-N3O4, is comparable to the structure of the parent compound N-acetyl-N, O-di(methylcarbamoyl)hydroxylamine. The caracemide moiety of the compound consists of two nearly planar moieties, which are almost perpendicular to each other as in the crystal structure of caracemide itself. The two propyl groups in each of the two molecules (A and B) in the asymmetric unit have different conformations. One of these groups adopts the gauche conformation, with torsion angles of 49.1 (6) and -61.3 (4)degrees for molecules A and B, respectively, while the other adopts a fully extended conformation, with respective torsion angles of 179.2 (3) and 176.5 (3)degrees. The main differences in bond lengths, angles and torsion angles between molecules A and B are found in one of the propyl groups.

  DOI：

  10.1107/s0108270195012236

文献信息

• N-((alkylamino)carbonyl)-N-(((alkylamino)-carbonyl)oxy)acylamides with antineoplastic activity
  申请人：THE DOW CHEMICAL COMPANY

  公开号：EP0086492B1

  公开（公告）日：1986-09-10
• US4413009A
  申请人：——

  公开号：US4413009A

  公开（公告）日：1983-11-01
• The Ribonucleotide Reductase R1 Inhibitor N-Acetyl-N,O-di(propylcarbamoyl)hydroxylamine, an Analogue of Caracemide
  作者：B. B. Nielsen、K. Frydenvang、I. K. Larsen

  DOI：10.1107/s0108270195012236

  日期：1996.2.15

  The molecular structure of the caracemide analogue N-acetyl-N, O-di(propylcarbamoyl)hydroxylamine (Chemical Abstracts nomenclature: N-[(propylamino)carbonyl]-N-[(propylamino)carbonyl] oxy}acetamide), C10H19-N3O4, is comparable to the structure of the parent compound N-acetyl-N, O-di(methylcarbamoyl)hydroxylamine. The caracemide moiety of the compound consists of two nearly planar moieties, which are almost perpendicular to each other as in the crystal structure of caracemide itself. The two propyl groups in each of the two molecules (A and B) in the asymmetric unit have different conformations. One of these groups adopts the gauche conformation, with torsion angles of 49.1 (6) and -61.3 (4)degrees for molecules A and B, respectively, while the other adopts a fully extended conformation, with respective torsion angles of 179.2 (3) and 176.5 (3)degrees. The main differences in bond lengths, angles and torsion angles between molecules A and B are found in one of the propyl groups.