16α-dimethylaminomethyl-3β-pyrrolidino-5-pregnen-20ξ-ol | 150894-16-9

• 分子结构分类: 有机化合物 - 脂质和类脂质分子 - 类固醇和类固醇衍生物
• 英文名称: 16α-dimethylaminomethyl-3β-pyrrolidino-5-pregnen-20ξ-ol
• 英文别名: 1-[(3S,8S,9S,10R,13S,14S,16R,17S)-16-[(dimethylamino)methyl]-10,13-dimethyl-3-pyrrolidin-1-yl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanol
• CAS: 150894-16-9
• 化学式: C₂₈H₄₈N₂O
• 分子量: 428.702
• InChiKey: VYAAOVNIWHUZIT-YNQWPEQASA-N

物化性质

• 沸点：
  522.8±20.0 °C(predicted)
• 密度：
  1.06±0.1 g/cm3(Temp: 20 °C; Press: 760 Torr)(predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  5.3
• 重原子数：
  31
• 可旋转键数：
  4
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.93
• 拓扑面积：
  26.7
• 氢给体数：
  1
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  乙酸酐 、 16α-dimethylaminomethyl-3β-pyrrolidino-5-pregnen-20ξ-ol 反应 5.0h， 以73%的产率得到16α-dimethylaminomethyl-3β-pyrrolidino-5-pregnene-20ξ-yl-acetate
  参考文献：
  名称：

  Steroids and related studies: part 90 — certain new azasteroidal bisquaternary neuromuscular blockers

  摘要：

  Bisquaternary azasteroids HS-1177 7 and HS-1181 8, structurally resembling chandonium 2 in rings A and B characteristics, and HS-1184 6, in part resembling HS-467 1 have been prepared and characterised. All 3 compounds, each possessing 16alpha-methyltrimethylammonium functions, were prepared as potential neuromuscular blocking agents. They were found to be active but less effective than chandonium.

  DOI：

  10.1016/0223-5234(93)90138-5
• 作为产物：
  描述：

  3,20-dioxo-4-pregnene-16α-carbonotrile 在 sodium tetrahydroborate 、 lithium aluminium tetrahydride 作用下， 以 甲醇 为溶剂， 反应 14.08h， 生成 16α-dimethylaminomethyl-3β-pyrrolidino-5-pregnen-20ξ-ol
  参考文献：
  名称：

  Steroids and related studies: part 90 — certain new azasteroidal bisquaternary neuromuscular blockers

  摘要：

  Bisquaternary azasteroids HS-1177 7 and HS-1181 8, structurally resembling chandonium 2 in rings A and B characteristics, and HS-1184 6, in part resembling HS-467 1 have been prepared and characterised. All 3 compounds, each possessing 16alpha-methyltrimethylammonium functions, were prepared as potential neuromuscular blocking agents. They were found to be active but less effective than chandonium.

  DOI：

  10.1016/0223-5234(93)90138-5

文献信息

• Steroids and related studies: part 90 — certain new azasteroidal bisquaternary neuromuscular blockers
  作者：J Abraham、DP Jindal、H Singh、GK Patnaik、RC Srimal

  DOI：10.1016/0223-5234(93)90138-5

  日期：1993.1

  Bisquaternary azasteroids HS-1177 7 and HS-1181 8, structurally resembling chandonium 2 in rings A and B characteristics, and HS-1184 6, in part resembling HS-467 1 have been prepared and characterised. All 3 compounds, each possessing 16alpha-methyltrimethylammonium functions, were prepared as potential neuromuscular blocking agents. They were found to be active but less effective than chandonium.