2-(pyridin-3-yl)-1-azabicyclo[2.2.2]octane

• ChemBase ID: 129282
• Molecular Formular: C12H16N2
• Molecular Mass: 188.26884
• Monoisotopic Mass: 188.13134852
• SMILES: c1(C2N3CCC(CC3)C2)cnccc1
• Canonical SMILES: c1ccc(cn1)C1CC2CCN1CC2
• InChI: InChI=1S/C12H16N2/c1-2-11(9-13-5-1)12-8-10-3-6-14(12)7-4-10/h1-2,5,9-10,12H,3-4,6-8H2
• InChIKey: YJYPZLAZNIGNRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyridin-3-yl)-1-azabicyclo[2.2.2]octane
• IUPAC Traditional name: 2-(pyridin-3-yl)-1-azabicyclo[2.2.2]octane
• Synonyms: RJR-2429

Database IDs

• CAS Number: 91556-75-1
• PubChem SID: 162223576
• PubChem CID: 10176454
• Wikipedia Title: RJR-2429

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -1.644592
• LogD (pH = 7.4): 0.048001636
• Log P: 1.4205896
• Molar Refractivity: 57.073 cm^3
• Polarizability: 22.403004 Å^3
• Polar Surface Area: 16.13 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true