(2S)-4-azaspiro[bicyclo[2.2.2]octane-2,2'-[1,4]oxazolidine]-5'-one

• ChemBase ID: 125916
• Molecular Formular: C9H14N2O2
• Molecular Mass: 182.21966
• Monoisotopic Mass: 182.1055277
• SMILES: O=C1O[C@]2(CN3CCC2CC3)CN1
• Canonical SMILES: O=C1NC[C@]2(O1)CN1CCC2CC1
• InChI: InChI=1S/C9H14N2O2/c12-8-10-5-9(13-8)6-11-3-1-7(9)2-4-11/h7H,1-6H2,(H,10,12)/t9-/m0/s1
• InChIKey: TYAGAVRSOFABFO-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-azaspiro[bicyclo[2.2.2]octane-2,2'-[1,4]oxazolidine]-5'-one
• IUPAC Traditional name: (2S)-4-azaspiro[bicyclo[2.2.2]octane-2,2'-[1,4]oxazolidine]-5'-one
• Synonyms: AR-R17779

Database IDs

• CAS Number: 178419-47-1
• PubChem SID: 162220260
• PubChem CID: 5310971
• CHEBI ID: CHEBI:420311
• CHEMBL: 193016
• Chemspider ID: 4470515
• Wikipedia Title: AR-R17779

CALCULATED PROPERTIES

• Acid pKa: 13.165517
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.278625
• LogD (pH = 7.4): -1.7029971
• Log P: -0.059428353
• Molar Refractivity: 46.8771 cm^3
• Polarizability: 18.58235 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Safety Statements: R