3-methyl-4-(morpholin-4-yl)-2,2-diphenyl-1-[(2H8)pyrrolidin-1-yl]butan-1-one

• ChemBase ID: 174799
• Molecular Formular: C25H32N2O2
• Molecular Mass: 392.53378
• Monoisotopic Mass: 392.24637827
• SMILES: C1COCCN1CC(C(C(=O)N1CCCC1)(c1ccccc1)c1ccccc1)C
• 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-4-(morpholin-4-yl)-2,2-diphenyl-1-[(^2H₈)pyrrolidin-1-yl]butan-1-one
• IUPAC Traditional name: 3-methyl-4-(morpholin-4-yl)-2,2-diphenyl-1-[(^2H₈)pyrrolidin-1-yl]butan-1-one
• Synonyms: 3-Methyl-4-(4-morpholinyl-d8)-2,2-diphenyl-1-(1-pyrrolidinyl)-1-butanone; 1-[3-Methyl-4-(4-morpholinyl-d8)-1-oxo-2,2-diphenylbutyl]-pyrrolidine; (±)-4-[2-Methyl-4-oxo-3,3-diphenyl-4-(1-pyrrolidinyl)butyl]morpholine-d8; R 610-d8; Racemoramide-d8; rac-Moramide-d8

Database IDs

• PubChem SID: 164230709
• PubChem CID: 71750831

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5076978
• LogD (pH = 7.4): 3.2307322
• Log P: 3.7531147
• Molar Refractivity: 117.3748 cm^3
• Polarizability: 45.848522 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - M630202

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

REFERENCES

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