4-azaspiro[bicyclo[2.2.2]octane-2,4'-imidazolidine]-2',5'-dione

• ChemBase ID: 257113
• Molecular Formular: C9H13N3O2
• Molecular Mass: 195.21842
• Monoisotopic Mass: 195.10077667
• SMILES: C12(C(=O)NC(=O)N1)CN1CCC2CC1
• Canonical SMILES: O=C1NC(=O)NC21CN1CCC2CC1
• InChI: InChI=1S/C9H13N3O2/c13-7-9(11-8(14)10-7)5-12-3-1-6(9)2-4-12/h6H,1-5H2,(H2,10,11,13,14)
• InChIKey: IKRSGHMLOHITNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-azaspiro[bicyclo[2.2.2]octane-2,4'-imidazolidine]-2',5'-dione
• IUPAC Traditional name: 4-azaspiro[bicyclo[2.2.2]octane-2,4'-imidazolidine]-2',5'-dione
• Synonyms: 2'H,5'H-spiro[4-azabicyclo[2.2.2]octane-2,4'-imidazolidine]-2',5'-dione

Database IDs

• MDL Number: MFCD00047561
• PubChem SID: 164313023
• PubChem CID: 216929

CALCULATED PROPERTIES

• Acid pKa: 10.009124
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -4.0735316
• LogD (pH = 7.4): -2.509659
• Log P: -1.2708156
• Molar Refractivity: 49.0562 cm^3
• Polarizability: 19.131685 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 298 - 300°C
• Hydrophobicity(logP): -1.369

Product Information

• Purity: 95%