4,7-diethyl-5-oxa-6-azaspiro[2.4]hept-6-en-4-ol

• ChemBase ID: 122261
• Molecular Formular: C9H15NO2
• Molecular Mass: 169.2209
• Monoisotopic Mass: 169.11027873
• SMILES: C12(C(ON=C2CC)(O)CC)CC1
• Canonical SMILES: CCC1=NOC(C21CC2)(O)CC
• InChI: InChI=1S/C9H15NO2/c1-3-7-8(5-6-8)9(11,4-2)12-10-7/h11H,3-6H2,1-2H3
• InChIKey: DAOAOVXVNGUXPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,7-diethyl-5-oxa-6-azaspiro[2.4]hept-6-en-4-ol
• IUPAC Traditional name: 4,7-diethyl-5-oxa-6-azaspiro[2.4]hept-6-en-4-ol
• Synonyms: 4,7-diethyl-5-oxa-6-azaspiro[2.4]hept-6-en-4-ol

Database IDs

• PubChem SID: 162216614
• PubChem CID: 16394854

CALCULATED PROPERTIES

• Acid pKa: 10.907569
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2837994
• LogD (pH = 7.4): 2.2883892
• Log P: 2.2885845
• Molar Refractivity: 45.0598 cm^3
• Polarizability: 17.902838 Å^3
• Polar Surface Area: 41.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true