9-propyl-3,9-diazabicyclo[4.2.1]nonan-4-one

• ChemBase ID: 281644
• Molecular Formular: C10H18N2O
• Molecular Mass: 182.26272
• Monoisotopic Mass: 182.14191321
• SMILES: N1(C2CC(=O)NCC1CC2)CCC
• Canonical SMILES: CCCN1C2CNC(=O)CC1CC2
• InChI: InChI=1S/C10H18N2O/c1-2-5-12-8-3-4-9(12)7-11-10(13)6-8/h8-9H,2-7H2,1H3,(H,11,13)
• InChIKey: TXUOPEDMZNLAOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-propyl-3,9-diazabicyclo[4.2.1]nonan-4-one
• IUPAC Traditional name: 9-propyl-3,9-diazabicyclo[4.2.1]nonan-4-one
• Synonyms: 9-propyl-3,9-diazabicyclo[4.2.1]nonan-4-one

Database IDs

• MDL Number: MFCD13196455
• PubChem SID: 180667175
• PubChem CID: 45792752

CALCULATED PROPERTIES

• Acid pKa: 14.898407
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.9148893
• LogD (pH = 7.4): -2.1038687
• Log P: 0.55503595
• Molar Refractivity: 51.676 cm^3
• Polarizability: 20.424976 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.972

Product Information

• Purity: 95%