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

• ChemBase ID: 280929
• Molecular Formular: C15H20N2O
• Molecular Mass: 244.3321
• Monoisotopic Mass: 244.15756327
• SMILES: C1(=O)NC2CN(CC1CCC2)Cc1ccccc1
• Canonical SMILES: O=C1NC2CCCC1CN(C2)Cc1ccccc1
• InChI: InChI=1S/C15H20N2O/c18-15-13-7-4-8-14(16-15)11-17(10-13)9-12-5-2-1-3-6-12/h1-3,5-6,13-14H,4,7-11H2,(H,16,18)
• InChIKey: VMKDZMUGUPYJOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13806415
• PubChem SID: 180666460
• PubChem CID: 43810921

CALCULATED PROPERTIES

• Acid pKa: 14.607448
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.4038111
• LogD (pH = 7.4): 0.07336809
• Log P: 1.8932049
• Molar Refractivity: 71.8497 cm^3
• Polarizability: 28.182535 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.195

Product Information

• Purity: 95%