(2S,3S)-8-methyl-2-(3-methyl-1,2,4-oxadiazol-5-yl)-3-phenyl-8-azabicyclo[3.2.1]octane hydrochloride

• ChemBase ID: 176606
• Molecular Formular: C17H22ClN3O
• Molecular Mass: 319.82908
• Monoisotopic Mass: 319.14514002
• SMILES: Cl.C12CCC(N1C)[C@H]([C@H](C2)c1ccccc1)c1onc(n1)C
• Canonical SMILES: CN1C2CCC1[C@H]([C@H](C2)c1ccccc1)c1onc(n1)C.Cl
• InChI: InChI=1S/C17H21N3O.ClH/c1-11-18-17(21-19-11)16-14(12-6-4-3-5-7-12)10-13-8-9-15(16)20(13)2;/h3-7,13-16H,8-10H2,1-2H3;1H/t13?,14-,15?,16+;/m1./s1
• InChIKey: XXIIMJGLCRGJJL-HKKZDFPNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3S)-8-methyl-2-(3-methyl-1,2,4-oxadiazol-5-yl)-3-phenyl-8-azabicyclo[3.2.1]octane hydrochloride
• IUPAC Traditional name: (2S,3S)-8-methyl-2-(3-methyl-1,2,4-oxadiazol-5-yl)-3-phenyl-8-azabicyclo[3.2.1]octane hydrochloride
• Synonyms: (1R,2S,3S,5S)-8-Methyl-2-(3-methyl-1,2,4-oxadiazol-5-yl)-3-phenyl-8-azabicyclo[3.2.1]octane Hydrochloride; [1R-(exo,exo)]-8-Methyl-2-(3-methyl-1,2,4-oxadiazol-5-yl)-3-phenyl-8-azabicyclo[3.2.1]octane Monohydrochloride; RTI 126; RTI 4229-126; (1R,2S,3S,5S)-3-Phenyl-2-(3-methyl-1,2,4-oxadiazol-5-yl) Tropane

Database IDs

• CAS Number: 147059-95-8
• PubChem SID: 164232516
• PubChem CID: 71751631

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.26417267
• LogD (pH = 7.4): 1.3596677
• Log P: 3.0453372
• Molar Refractivity: 82.8365 cm^3
• Polarizability: 31.434534 Å^3
• Polar Surface Area: 42.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - P335780

An intermediate for preparation of Tropane derivatives as Cocaine receptor binding ligands.

REFERENCES

• Bennett, B., et al.: J. Pharmacol. Exp. Ther., 272, 1176 (1995)
• Blough, B., et al.: J. Med. Chem., 40, 3861 (1995)