N-{1-azabicyclo[2.2.2]octan-3-yl}furo[2,3-c]pyridine-5-carboxamide

• ChemBase ID: 128906
• Molecular Formular: C15H17N3O2
• Molecular Mass: 271.31438
• Monoisotopic Mass: 271.1320768
• SMILES: n1cc2occc2cc1C(=O)NC1CN2CCC1CC2
• Canonical SMILES: O=C(c1ncc2c(c1)cco2)NC1CN2CCC1CC2
• InChI: InChI=1S/C15H17N3O2/c19-15(12-7-11-3-6-20-14(11)8-16-12)17-13-9-18-4-1-10(13)2-5-18/h3,6-8,10,13H,1-2,4-5,9H2,(H,17,19)
• InChIKey: IPKZCLGGYKRDES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-azabicyclo[2.2.2]octan-3-yl}furo[2,3-c]pyridine-5-carboxamide
• IUPAC Traditional name: N-{1-azabicyclo[2.2.2]octan-3-yl}furo[2,3-c]pyridine-5-carboxamide
• Synonyms: PHA-543,613

Database IDs

• CAS Number: 478149-53-0
• PubChem SID: 162223208
• PubChem CID: 16725588; 11493927
• CHEMBL: 214268
• Wikipedia Title: PHA-543,613

CALCULATED PROPERTIES

• Acid pKa: 14.535064
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.4073635
• LogD (pH = 7.4): 0.29083017
• Log P: 0.7505125
• Molar Refractivity: 74.3156 cm^3
• Polarizability: 29.612497 Å^3
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true