(1S,5S)-3-benzyl-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 309913
• Molecular Formular: C14H20N2
• Molecular Mass: 216.322
• Monoisotopic Mass: 216.16264865
• SMILES: N1(C[C@@H]2CN[C@H](C1)CC2)Cc1ccccc1
• Canonical SMILES: c1ccc(cc1)CN1C[C@@H]2CC[C@H](C1)CN2
• InChI: InChI=1S/C14H20N2/c1-2-4-12(5-3-1)9-16-10-13-6-7-14(11-16)15-8-13/h1-5,13-15H,6-11H2/t13-,14-/m0/s1
• InChIKey: JVKNKFDGLBRQPB-KBPBESRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5S)-3-benzyl-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1S,5S)-3-benzyl-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: rac-(1S,5S)-3-benzyl-3,6-diazabicyclo[3.2.2]nonane

Database IDs

• MDL Number: MFCD21364398

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.627338
• LogD (pH = 7.4): -0.6955245
• Log P: 1.9488003
• Molar Refractivity: 67.1775 cm^3
• Polarizability: 26.70416 Å^3
• Polar Surface Area: 15.27 Å^2