Nicotine iminium | 42459-13-2

• 分子结构分类: 有机化合物 - 生物碱及其衍生物
• 英文名称: Nicotine iminium
• 英文别名: 3-[(2S)-1-methyl-3,4-dihydro-2H-pyrrol-1-ium-2-yl]pyridine
• CAS: 42459-13-2
• 化学式: C10H13N2+
• 分子量: 161.22
• InChiKey: GTQXYYYOJZZJHL-JTQLQIEISA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.2
• 重原子数：
  12
• 可旋转键数：
  1
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.4
• 拓扑面积：
  15.9
• 氢给体数：
  0
• 氢受体数：
  1

ADMET

代谢

(S)-尼古丁亚胺离子是尼古丁的人类已知代谢物。

(S)-Nicotine iminium ion is a known human metabolite of nicotine.

来源:NORMAN Suspect List Exchange

文献信息

• Synthetic Compounds and Derivatives as Modulators of Smoking or Nicotine Ingestion and Lung Cancer
  申请人：Cashman John R.

  公开号：US20080188527A1

  公开（公告）日：2008-08-07

  Disclosed are nicotine-related compounds that selectively inhibit cytochrome P-450 2A6 (CYP2A6), selectively inhibit cytochrome P-450 2A13 (CYP2A13), and/or selectively modulate a nicotinic acetylcholine receptor (nAChR). Also disclosed are pharmaceutical compositions comprising a compound of the invention, as well as methods of using the pharmaceutical compositions for treating or preventing a disease or disorder associated with nicotine-ingestion, or a disease or disorder amenable to treatment by selective modulation of nAChRs.

  本发明涉及选择性抑制细胞色素P-450 2A6（CYP2A6）、选择性抑制细胞色素P-450 2A13（CYP2A13）和/或选择性调节尼古丁乙酰胆碱受体（nAChR）的尼古丁相关化合物。本发明还涉及包含本发明化合物的制药组合物，以及使用该制药组合物治疗或预防与尼古丁摄入相关的疾病或障碍，或可通过选择性调节nAChR进行治疗的疾病或障碍的方法。
• SYNTHETIC COMPOUNDS AND DERIVATIVES AS MODULATORS OF SMOKING OR NICOTINE INGESTION AND LUNG CANCER
  申请人：Cashman John R.

  公开号：US20100298345A1

  公开（公告）日：2010-11-25

  Disclosed are nicotine-related compounds that selectively inhibit cytochrome P-450 2A6 (CYP2A6), selectively inhibit cytochrome P-450 2A13 (CYP2A13), and/or selectively modulate a nicotinic acetylcholine receptor (nAChR). Also disclosed are pharmaceutical compositions comprising a compound of the invention, as well as methods of using the pharmaceutical compositions for treating or preventing a disease or disorder associated with nicotine-ingestion, or a disease or disorder amenable to treatment by selective modulation of nAChRs.

  本发明涉及选择性抑制细胞色素P-450 2A6（CYP2A6）的尼古丁相关化合物，选择性抑制细胞色素P-450 2A13（CYP2A13），和/或选择性调节尼古丁乙酰胆碱受体（nAChR）。本发明还涉及包含本发明化合物的制药组合物，以及使用该制药组合物治疗或预防与尼古丁摄入有关的疾病或障碍，或者通过选择性调节nAChRs进行治疗的疾病或障碍的方法。