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

• ChemBase ID: 246176
• Molecular Formular: C8H12N2O2
• Molecular Mass: 168.19308
• Monoisotopic Mass: 168.08987763
• SMILES: C12C(=O)NC1CN(C2)C(=O)CC
• Canonical SMILES: CCC(=O)N1CC2C(C1)NC2=O
• InChI: InChI=1S/C8H12N2O2/c1-2-7(11)10-3-5-6(4-10)9-8(5)12/h5-6H,2-4H2,1H3,(H,9,12)
• InChIKey: LDKYAEFLFNEOOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD23144235
• PubChem SID: 164302086
• PubChem CID: 71757899

CALCULATED PROPERTIES

• Acid pKa: 14.132613
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.081637
• LogD (pH = 7.4): -1.0816367
• Log P: -1.0816365
• Molar Refractivity: 42.1782 cm^3
• Polarizability: 16.48656 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.655

Product Information

• Purity: 95%