1,4-diazaspiro[5.5]undecan-5-one

• ChemBase ID: 123459
• Molecular Formular: C9H16N2O
• Molecular Mass: 168.23614
• Monoisotopic Mass: 168.12626314
• SMILES: C1(=O)C2(NCCN1)CCCCC2
• Canonical SMILES: O=C1NCCNC21CCCCC2
• InChI: InChI=1S/C9H16N2O/c12-8-9(11-7-6-10-8)4-2-1-3-5-9/h11H,1-7H2,(H,10,12)
• InChIKey: NPGCDXDRKGAHMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-diazaspiro[5.5]undecan-5-one
• IUPAC Traditional name: 1,4-diazaspiro[5.5]undecan-5-one
• Synonyms: 1,4-diazaspiro[5.5]undecan-5-one

Database IDs

• CAS Number: 86047-86-1
• MDL Number: MFCD07373481
• PubChem SID: 162217812
• PubChem CID: 24217904

CALCULATED PROPERTIES

• Acid pKa: 14.512787
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.4331384
• LogD (pH = 7.4): 0.19768633
• Log P: 0.55773103
• Molar Refractivity: 46.5819 cm^3
• Polarizability: 18.585028 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%