(3R,4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-3-methyl-5,7-dioxo-2,3,4,4a,5,6,7,7a-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium bromide | 1178899-11-0

• 分子结构分类: 有机化合物 - 生物碱及其衍生物 - 吗啡烷
• 英文名称: (3R,4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-3-methyl-5,7-dioxo-2,3,4,4a,5,6,7,7a-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium bromide
• CAS: 1178899-11-0
• 化学式: Br*C₂₁H₂₄NO₅
• 分子量: 450.329
• InChiKey: SFHHQEKEXPRZRA-IRRVEUGESA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -2.15
• 重原子数：
  28.0
• 可旋转键数：
  2.0
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.62
• 拓扑面积：
  83.83
• 氢给体数：
  2.0
• 氢受体数：
  5.0

反应信息

• 作为产物：
  描述：

  (R)-methylnaltrexone bromide 在 氧气 、 sodium chloride 作用下， 以 水 为溶剂， 反应 264.0h， 生成 (3R,4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-3-methyl-5,7-dioxo-2,3,4,4a,5,6,7,7a-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium bromide
  参考文献：
  名称：

  [EN] PREPARATION AND USE OF (PRÉPARATION ET UTILISATION DE (20090813US2007099946A1DOSHAN HAROLD D [US], et al2007050312,23-34,1081AD36,45ADDATABASE BIOSIS [online] BIOSCIENCES INFORMATION SERVICE, PHILADELPHIA, PA, US; 1978, CONE E J ET AL: "THE IDENTIFICATION AND MEASUREMENT OF 2 NEW METABOLITES OF NALTREXONE IN HUMAN URINE", XP002503485, Database accession no. PREV197866060535CONE E J ET ALTHE IDENTIFICATION AND MEASUREMENT OF 2 NEW METABOLITES OF NALTREXONE IN HUMAN URINEBIOSISBIOSCIENCES INFORMATION SERVICE, PHILADELPHIA, PA, US1978PREV197866060535AA36,45ARESEARCH COMMUNICATIONS IN CHEMICAL PATHOLOGY AND PHARMACOLOGY, vol. 20, no. 3, 1978, pages 413 - 434, ISSN: 0034-5164RESEARCH COMMUNICATIONS IN CHEMICAL PATHOLOGY AND PHARMACOLOGY19782030034-5164413434OSINSKI J ET AL: "Determination of methylnaltrexone in clinical samples by solid-phase extraction and high-performance liquid chromatography for a pharmacokinetics study", JOURNAL OF CHROMATOGRAPHY B: BIOMEDICAL SCIENCES & APPLICATIONS, ELSEVIER, AMSTERDAM, NL, vol. 780, no. 2, 25 November 2002 (2002-11-25), pages 251 - 259, XP004388356, ISSN: 1570-0232OSINSKI J ET ALDetermination of methylnaltrexone in clinical samples by solid-phase extraction and high-performance liquid chromatography for a pharmacokinetics studyJOURNAL OF CHROMATOGRAPHY B: BIOMEDICAL SCIENCES & APPLICATIONS, ELSEVIER, AMSTERDAM, NL2002112578021570-0232251259AA45AWO2008019115A2WYETH CORP [US], et al20080214361E1E
  [FR] PRÉPARATION ET UTILISATION DE (20090813US2007099946A1DOSHAN HAROLD D [US], et al2007050312,23-34,1081AD36,45ADDATABASE BIOSIS [online] BIOSCIENCES INFORMATION SERVICE, PHILADELPHIA, PA, US; 1978, CONE E J ET AL: "THE IDENTIFICATION AND MEASUREMENT OF 2 NEW METABOLITES OF NALTREXONE IN HUMAN URINE", XP002503485, Database accession no. PREV197866060535CONE E J ET ALTHE IDENTIFICATION AND MEASUREMENT OF 2 NEW METABOLITES OF NALTREXONE IN HUMAN URINEBIOSISBIOSCIENCES INFORMATION SERVICE, PHILADELPHIA, PA, US1978PREV197866060535AA36,45ARESEARCH COMMUNICATIONS IN CHEMICAL PATHOLOGY AND PHARMACOLOGY, vol. 20, no. 3, 1978, pages 413 - 434, ISSN: 0034-5164RESEARCH COMMUNICATIONS IN CHEMICAL PATHOLOGY AND PHARMACOLOGY19782030034-5164413434OSINSKI J ET AL: "Determination of methylnaltrexone in clinical samples by solid-phase extraction and high-performance liquid chromatography for a pharmacokinetics study", JOURNAL OF CHROMATOGRAPHY B: BIOMEDICAL SCIENCES & APPLICATIONS, ELSEVIER, AMSTERDAM, NL, vol. 780, no. 2, 25 November 2002 (2002-11-25), pages 251 - 259, XP004388356, ISSN: 1570-0232OSINSKI J ET ALDetermination of methylnaltrexone in clinical samples by solid-phase extraction and high-performance liquid chromatography for a pharmacokinetics studyJOURNAL OF CHROMATOGRAPHY B: BIOMEDICAL SCIENCES & APPLICATIONS, ELSEVIER, AMSTERDAM, NL2002112578021570-0232251259AA45AWO2008019115A2WYETH CORP [US], et al20080214361E1E

  摘要：

  这项发明涉及(R)-8-酮-MNTX的合成，如公式(I)所示，以及相关方法和产品。

  公开号：

  WO2009099410A1