2-[(2H-1,3-benzodioxol-5-yloxy)methyl]-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octane

• ChemBase ID: 129319
• Molecular Formular: C21H22FNO3
• Molecular Mass: 355.4026832
• Monoisotopic Mass: 355.15837179
• SMILES: c1cc2OCOc2cc1OCC1C(c2ccc(F)cc2)CC2NC1CC2
• Canonical SMILES: Fc1ccc(cc1)C1CC2CCC(C1COc1ccc3c(c1)OCO3)N2
• InChI: InChI=1S/C21H22FNO3/c22-14-3-1-13(2-4-14)17-9-15-5-7-19(23-15)18(17)11-24-16-6-8-20-21(10-16)26-12-25-20/h1-4,6,8,10,15,17-19,23H,5,7,9,11-12H2
• InChIKey: HAHQKXHPHSTOFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2H-1,3-benzodioxol-5-yloxy)methyl]-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octane
• IUPAC Traditional name: 2-[(2H-1,3-benzodioxol-5-yloxy)methyl]-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octane
• Synonyms: RTI-274

Database IDs

• PubChem SID: 162223613
• PubChem CID: 22896771
• Wikipedia Title: RTI-274

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.43559977
• LogD (pH = 7.4): 0.6726666
• Log P: 3.6735804
• Molar Refractivity: 94.9051 cm^3
• Polarizability: 37.446606 Å^3
• Polar Surface Area: 39.72 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true