(2E,5S)-2-ethylidene-1,5-dimethyl-3,3-diphenylpyrrolidine

• ChemBase ID: 168611
• Molecular Formular: C20H23N
• Molecular Mass: 277.40332
• Monoisotopic Mass: 277.18304974
• SMILES: C1C(/C(=C\C)/N([C@H]1C)C)(c1ccccc1)c1ccccc1
• Canonical SMILES: C/C=C\1/N(C)[C@H](CC1(c1ccccc1)c1ccccc1)C
• InChI: InChI=1S/C20H23N/c1-4-19-20(15-16(2)21(19)3,17-11-7-5-8-12-17)18-13-9-6-10-14-18/h4-14,16H,15H2,1-3H3/b19-4+/t16-/m0/s1
• InChIKey: AJRJPORIQGYFMT-JVXRWIERSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E,5S)-2-ethylidene-1,5-dimethyl-3,3-diphenylpyrrolidine
• IUPAC Traditional name: (2E,5S)-2-ethylidene-1,5-dimethyl-3,3-diphenylpyrrolidine
• Synonyms: [S-(E)]-1,5-Dimethyl-3,3-diphenyl-2-ethylidenepyrrolidine; [S-(E)]-2-Ethylidene-3,3-diphenyl-1,5-dimethylpyrrolidine; [S-(E)]-2-Ethylidene-1,5-dimethyl-3,3-diphenyl-pyrrolidine (S-EDDP)

Database IDs

• CAS Number: 106293-57-6
• PubChem SID: 162262743
• PubChem CID: 71316608

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.2182828
• LogD (pH = 7.4): 2.4101324
• Log P: 4.6299644
• Molar Refractivity: 101.9382 cm^3
• Polarizability: 34.9302 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - E919710

A metabolite of Methadone (M225865).

REFERENCES

• Sullivan, H., et al.: J. Med. Chem., 16, 909 (1973)
• Inturrisi, C., et al.: Clin. Pharmacol. Ther., 47, 565 (1973)
• Oda, Y., et al.: J. Pharmacol. Exp. Ther., 298, 1021 (1973)
• Lin, H., et al.: J. Anal. Toxicol., 28, 181 (1973)