1,4-diazabicyclo[4.3.1]decan-2-one

• ChemBase ID: 65255
• Molecular Formular: C8H14N2O
• Molecular Mass: 154.20956
• Monoisotopic Mass: 154.11061308
• SMILES: N12C(=O)CNCC(C1)CCC2
• Canonical SMILES: O=C1CNCC2CN1CCC2
• InChI: InChI=1S/C8H14N2O/c11-8-5-9-4-7-2-1-3-10(8)6-7/h7,9H,1-6H2
• InChIKey: HNPSMBCDYXUULM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-diazabicyclo[4.3.1]decan-2-one
• IUPAC Traditional name: 1,4-diazabicyclo[4.3.1]decan-2-one
• Synonyms: 1,4-Diazabicyclo[4.3.1]decan-2-one

Database IDs

• CAS Number: 1000577-75-2
• MDL Number: MFCD09878663
• PubChem SID: 162030994
• PubChem CID: 44630652

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.2043948
• LogD (pH = 7.4): -1.4701843
• Log P: -0.7356915
• Molar Refractivity: 42.5758 cm^3
• Polarizability: 16.74643 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false