1,4,9-triazaspiro[5.5]undecan-5-one

• ChemBase ID: 309046
• Molecular Formular: C8H15N3O
• Molecular Mass: 169.2242
• Monoisotopic Mass: 169.12151212
• SMILES: C1(=O)C2(NCCN1)CCNCC2
• Canonical SMILES: O=C1NCCNC21CCNCC2
• InChI: InChI=1S/C8H15N3O/c12-7-8(11-6-5-10-7)1-3-9-4-2-8/h9,11H,1-6H2,(H,10,12)
• InChIKey: CHDMTSGOYLFAAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4,9-triazaspiro[5.5]undecan-5-one
• IUPAC Traditional name: 1,4,9-triazaspiro[5.5]undecan-5-one
• Synonyms: 1,4,9-triazaspiro[5.5]undecan-5-one

Database IDs

• CAS Number: 1251044-42-4
• MDL Number: MFCD16715594

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -5.146402
• LogD (pH = 7.4): -4.1278605
• Log P: -1.5977813
• Molar Refractivity: 45.7241 cm^3
• Polarizability: 18.275305 Å^3
• Polar Surface Area: 53.16 Å^2