3-acetyl-3,6-diazabicyclo[3.2.0]heptan-7-one

• ChemBase ID: 246173
• Molecular Formular: C7H10N2O2
• Molecular Mass: 154.1665
• Monoisotopic Mass: 154.07422757
• SMILES: C12C(=O)NC1CN(C2)C(=O)C
• Canonical SMILES: O=C1NC2C1CN(C2)C(=O)C
• InChI: InChI=1S/C7H10N2O2/c1-4(10)9-2-5-6(3-9)8-7(5)11/h5-6H,2-3H2,1H3,(H,8,11)
• InChIKey: VLWRYFHSBRAHTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-acetyl-3,6-diazabicyclo[3.2.0]heptan-7-one
• IUPAC Traditional name: 3-acetyl-3,6-diazabicyclo[3.2.0]heptan-7-one
• Synonyms: 3-acetyl-3,6-diazabicyclo[3.2.0]heptan-7-one

Database IDs

• MDL Number: MFCD23144233
• PubChem SID: 164302083
• PubChem CID: 71757896

CALCULATED PROPERTIES

• Acid pKa: 14.018648
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.7821727
• LogD (pH = 7.4): -1.7821724
• Log P: -1.7821724
• Molar Refractivity: 37.5513 cm^3
• Polarizability: 14.663719 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -2.184

Product Information

• Purity: 95%