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

• ChemBase ID: 281637
• Molecular Formular: C15H20N2O
• Molecular Mass: 244.3321
• Monoisotopic Mass: 244.15756327
• SMILES: N1(C2CC(=O)NCC1CCC2)Cc1ccccc1
• Canonical SMILES: O=C1NCC2N(C(C1)CCC2)Cc1ccccc1
• InChI: InChI=1S/C15H20N2O/c18-15-9-13-7-4-8-14(10-16-15)17(13)11-12-5-2-1-3-6-12/h1-3,5-6,13-14H,4,7-11H2,(H,16,18)
• InChIKey: FLAQNBAVKBCRBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 10-benzyl-3,10-diazabicyclo[4.3.1]decan-4-one
• IUPAC Traditional name: 10-benzyl-3,10-diazabicyclo[4.3.1]decan-4-one
• Synonyms: 10-benzyl-3,10-diazabicyclo[4.3.1]decan-4-one; 10-(PHENYLMETHYL)-3,10-DIAZABICYCLO[4.3.1]DECAN-4-ONE

Database IDs

• CAS Number: 897396-21-3
• MDL Number: MFCD13196448
• PubChem SID: 180667168
• PubChem CID: 45792745

CALCULATED PROPERTIES

• Acid pKa: 14.767911
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.1321847
• LogD (pH = 7.4): 0.59155744
• Log P: 1.8447474
• Molar Refractivity: 71.617 cm^3
• Polarizability: 28.182531 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%; 98%