3-benzyl-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonane

• ChemBase ID: 122513
• Molecular Formular: C16H24N2
• Molecular Mass: 244.37516
• Monoisotopic Mass: 244.19394878
• SMILES: N1(CC2(CC(C1)(CNC2)C)C)Cc1ccccc1
• Canonical SMILES: CC12CNCC(C2)(CN(C1)Cc1ccccc1)C
• InChI: InChI=1S/C16H24N2/c1-15-9-16(2,11-17-10-15)13-18(12-15)8-14-6-4-3-5-7-14/h3-7,17H,8-13H2,1-2H3
• InChIKey: RPDROMBVACPETO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzyl-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonane
• IUPAC Traditional name: 3-benzyl-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonane
• Synonyms: (1R,5S)-3-benzyl-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonane

Database IDs

• PubChem SID: 162216866
• PubChem CID: 2863002

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.9396954
• LogD (pH = 7.4): -0.7439549
• Log P: 2.5336895
• Molar Refractivity: 76.2023 cm^3
• Polarizability: 30.397923 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true