4-{3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl}naphthalene-1-carbonitrile

• ChemBase ID: 125583
• Molecular Formular: C18H18N2O
• Molecular Mass: 278.34832
• Monoisotopic Mass: 278.14191321
• SMILES: C1C(O)CC2CCC1N2c1ccc(C#N)c2ccccc12
• Canonical SMILES: N#Cc1ccc(c2c1cccc2)N1C2CCC1CC(C2)O
• InChI: InChI=1S/C18H18N2O/c19-11-12-5-8-18(17-4-2-1-3-16(12)17)20-13-6-7-14(20)10-15(21)9-13/h1-5,8,13-15,21H,6-7,9-10H2
• InChIKey: ATKWLNSCJYLXPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl}naphthalene-1-carbonitrile
• IUPAC Traditional name: 4-{3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl}naphthalene-1-carbonitrile
• Synonyms: AC-262,356

Database IDs

• PubChem SID: 162219933
• PubChem CID: 11673547
• Wikipedia Title: AC-262,356

CALCULATED PROPERTIES

• Acid pKa: 15.159385
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.770107
• LogD (pH = 7.4): 2.770252
• Log P: 2.770254
• Molar Refractivity: 83.2641 cm^3
• Polarizability: 32.89267 Å^3
• Polar Surface Area: 47.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true