(1R,2S,3S,5S)-8-methyl-2-[3-(4-methylphenyl)-1,2-oxazol-5-yl]-3-phenyl-8-azabicyclo[3.2.1]octane

• ChemBase ID: 129317
• Molecular Formular: C24H26N2O
• Molecular Mass: 358.47604
• Monoisotopic Mass: 358.20451346
• SMILES: Cc1ccc(cc1)c1noc(c1)[C@H]1[C@H]2CC[C@H](N2C)C[C@@H]1c1ccccc1
• Canonical SMILES: CN1[C@H]2CC[C@@H]1[C@@H]([C@H](C2)c1ccccc1)c1onc(c1)c1ccc(cc1)C
• InChI: InChI=1S/C24H26N2O/c1-16-8-10-18(11-9-16)21-15-23(27-25-21)24-20(17-6-4-3-5-7-17)14-19-12-13-22(24)26(19)2/h3-11,15,19-20,22,24H,12-14H2,1-2H3/t19-,20+,22+,24-/m0/s1
• InChIKey: JXWXKPFVTJWLMV-IKJKNFHUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2S,3S,5S)-8-methyl-2-[3-(4-methylphenyl)-1,2-oxazol-5-yl]-3-phenyl-8-azabicyclo[3.2.1]octane
• IUPAC Traditional name: (1R,2S,3S,5S)-8-methyl-2-[3-(4-methylphenyl)-1,2-oxazol-5-yl]-3-phenyl-8-azabicyclo[3.2.1]octane
• Synonyms: RTI-177

Database IDs

• PubChem SID: 162223611
• PubChem CID: 9800708; 71308266
• CHEMBL: 298580
• Wikipedia Title: RTI-177

CALCULATED PROPERTIES

• Lipinski's Rule of Five: false
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7849333
• LogD (pH = 7.4): 2.9535773
• Log P: 5.20216
• Molar Refractivity: 109.4018 cm^3
• Polarizability: 43.34196 Å^3
• Polar Surface Area: 29.27 Å^2
• Rotatable Bonds: 3