3,9-diazabicyclo[3.3.2]decan-10-one

• ChemBase ID: 257185
• Molecular Formular: C8H14N2O
• Molecular Mass: 154.20956
• Monoisotopic Mass: 154.11061308
• SMILES: C1(=O)NC2CNCC1CCC2
• Canonical SMILES: O=C1NC2CCCC1CNC2
• InChI: InChI=1S/C8H14N2O/c11-8-6-2-1-3-7(10-8)5-9-4-6/h6-7,9H,1-5H2,(H,10,11)
• InChIKey: BWZHYLDHEREEEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,9-diazabicyclo[3.3.2]decan-10-one
• IUPAC Traditional name: 3,9-diazabicyclo[3.3.2]decan-10-one
• Synonyms: 3,9-diazabicyclo[3.3.2]decan-10-one

Database IDs

• MDL Number: MFCD10686961
• PubChem SID: 164313095
• PubChem CID: 43431233

CALCULATED PROPERTIES

• Acid pKa: 14.610828
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.9596941
• LogD (pH = 7.4): -1.2634122
• Log P: -0.21431613
• Molar Refractivity: 41.9424 cm^3
• Polarizability: 16.74643 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.102

Product Information

• Purity: 95%