3,10-diazabicyclo[4.3.1]decan-4-one

• ChemBase ID: 281584
• Molecular Formular: C8H14N2O
• Molecular Mass: 154.20956
• Monoisotopic Mass: 154.11061308
• SMILES: C1(=O)NCC2NC(C1)CCC2
• Canonical SMILES: O=C1NCC2NC(C1)CCC2
• InChI: InChI=1S/C8H14N2O/c11-8-4-6-2-1-3-7(10-6)5-9-8/h6-7,10H,1-5H2,(H,9,11)
• InChIKey: NLAPIPXGKAQEPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,10-diazabicyclo[4.3.1]decan-4-one
• IUPAC Traditional name: 3,10-diazabicyclo[4.3.1]decan-4-one
• Synonyms: 3,10-diazabicyclo[4.3.1]decan-4-one

Database IDs

• CAS Number: 1208711-11-8
• MDL Number: MFCD12755904
• PubChem SID: 180667115
• PubChem CID: 45792698

CALCULATED PROPERTIES

• Acid pKa: 14.772097
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.3787012
• LogD (pH = 7.4): -2.067675
• Log P: -0.26277363
• Molar Refractivity: 41.7097 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%; 98%