3-methyl-4-(morpholin-4-yl)-2,2-diphenyl-1-(pyrrolidin-1-yl)butan-1-one

• ChemBase编号: 1316
• 分子式: C25H32N2O2
• 平均质量: 392.53378
• 单一同位素质量: 392.24637827
• SMILES: O=C(N1CCCC1)C(C(CN1CCOCC1)C)(c1ccccc1)c1ccccc1
• Canonical SMILES: CC(C(C(=O)N1CCCC1)(c1ccccc1)c1ccccc1)CN1CCOCC1
• InChI: InChI=1S/C25H32N2O2/c1-21(20-26-16-18-29-19-17-26)25(22-10-4-2-5-11-22,23-12-6-3-7-13-23)24(28)27-14-8-9-15-27/h2-7,10-13,21H,8-9,14-20H2,1H3
• InChIKey: INUNXTSAACVKJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-4-(morpholin-4-yl)-2,2-diphenyl-1-(pyrrolidin-1-yl)butan-1-one
• IUPAC传统名: dextromoramide tartrate; dauran
• 别名: Dextromoramide; 3-Methyl-4-(4-morpholinyl)-2,2-diphenyl-1-(1-pyrrolidinyl)-1-butanone; 1-[3-Methyl-4-(4-morpholinyl)-1-oxo-2,2-diphenylbutyl]-pyrrolidine; (±)-4-[2-Methyl-4-oxo-3,3-diphenyl-4-(1-pyrrolidinyl)butyl]morpholine; R 610; Racemoramide; rac-Moramide

登记号

• CAS号: 357-56-2; 545-59-5
• PubChem SID: 46507896; 160964776
• PubChem CID: 9648

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5076978
• LogD (pH = 7.4): 3.2307322
• Log P: 3.7531147
• 摩尔折射率: 117.3748 cm^3
• 极化性: 45.848522 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 4.18
• LOG S: -4.35
• 溶解度: 1.75e-02 g/l

详细说明

DrugBank - DB01529

• Drug Groups: illicit; experimental
• Description: An opioid analgesic structurally related to methadone and used in the treatment of severe pain. (From Martindale, The Extra Pharmacopoeia, 30th ed, p1070)
• External Links: Wikipedia

Toronto Research Chemicals - M630200

The racemic Moramide. (S)-Moramide or Dextromoramide is a controlled substance (opiate). Analgesic (narcotic).

参考文献

• Aoyama, T., et al.: J. Pharm. Sci., 79, 465 (1990)
• Decamp, W., et al.: J. Pharm. Biomed. Anal., 11, 1167 (1990)