5-[(2,2,2-2H3)ethyl]-2-methyl-4,4-diphenyl-3,4-dihydro-2H-pyrrole hydrochloride

• ChemBase ID: 168623
• Molecular Formular: C19H22ClN
• Molecular Mass: 299.83768
• Monoisotopic Mass: 299.14407739
• SMILES: C1C(C(=NC1C)CC)(c1ccccc1)c1ccccc1.Cl
• Canonical SMILES: CCC1=NC(CC1(c1ccccc1)c1ccccc1)C.Cl
• InChI: InChI=1S/C19H21N.ClH/c1-3-18-19(14-15(2)20-18,16-10-6-4-7-11-16)17-12-8-5-9-13-17;/h4-13,15H,3,14H2,1-2H3;1H
• InChIKey: RFWQAFWWZQGUQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(2,2,2-^2H₃)ethyl]-2-methyl-4,4-diphenyl-3,4-dihydro-2H-pyrrole hydrochloride
• IUPAC Traditional name: 2-[(2,2,2-^2H₃)ethyl]-5-methyl-3,3-diphenyl-4,5-dihydropyrrole hydrochloride
• Synonyms: 5-(Ethyl-d3)-3,4-dihydro-2-methyl-4,4-diphenyl-2H-pyrrole Hydrochloride Hemimethanolate; EMDP-d3 Hydrochloride Hemimethanolate; 2-Ethyl-5-methyl-3,3-diphenyl-1-pyrroline-d3 Hydrochloride Hemimethanolate

Database IDs

• PubChem SID: 162262755
• PubChem CID: 71316612

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.7998266
• LogD (pH = 7.4): 4.96895
• Log P: 5.05334
• Molar Refractivity: 94.8495 cm^3
• Polarizability: 32.905735 Å^3
• Polar Surface Area: 12.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

DETAILS

Toronto Research Chemicals - E923502

A labelled metabolite of Methadone (M225865) in man and in the rat.

REFERENCES

• Pohland, A., et al.: J. Med. Chem., 14, 194 (1971)
• Milroy, C., et al.: J. Clin. Pathol., 53, 277 (1971)
• Wolf, B., et al.: J. Forensic Sci., 49, 375 (1971)
• Totah, R., et al.: J. Pharmacol. Exp. Ther., 321, 389 (1971)