2-[(2-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-one

• ChemBase ID: 311398
• Molecular Formular: C15H19NO2
• Molecular Mass: 245.31686
• Monoisotopic Mass: 245.14157885
• SMILES: C1(C(=O)C2CCN1CC2)Cc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CC1N2CCC(C1=O)CC2
• InChI: InChI=1S/C15H19NO2/c1-18-14-5-3-2-4-12(14)10-13-15(17)11-6-8-16(13)9-7-11/h2-5,11,13H,6-10H2,1H3
• InChIKey: GJYGDTXXORLHBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-one
• IUPAC Traditional name: 2-[(2-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-one
• Synonyms: 2-(2-methoxybenzyl)quinuclidin-3-one

Database IDs

• CAS Number: 196713-17-4
• MDL Number: MFCD08272310

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0435326
• LogD (pH = 7.4): 2.3557854
• Log P: 2.361654
• Molar Refractivity: 70.9381 cm^3
• Polarizability: 27.718258 Å^3
• Polar Surface Area: 29.54 Å^2