3-{[(1S,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl}benzonitrile

• ChemBase ID: 862604
• Molecular Formular: C22H25N3
• Molecular Mass: 331.454
• Monoisotopic Mass: 331.20484782
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)Cc1cc(C#N)ccc1)Cc1ccccc1
• Canonical SMILES: N#Cc1cccc(c1)CN1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccc1
• InChI: InChI=1S/C22H25N3/c23-12-19-7-4-8-20(11-19)13-24-14-21-9-10-22(17-24)25(16-21)15-18-5-2-1-3-6-18/h1-8,11,21-22H,9-10,13-17H2/t21-,22+/m0/s1
• InChIKey: HAEGVDOOJUHHRJ-FCHUYYIVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(1S,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl}benzonitrile
• IUPAC Traditional name: 3-{[(1S,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl}benzonitrile
• Synonyms: 3-{[(1S*,5R*)-6-benzyl-3,6-diazabicyclo[3.2.2]non-3-yl]methyl}benzonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.771833
• LogD (pH = 7.4): 2.8763537
• Log P: 3.9124177
• Molar Refractivity: 102.8064 cm^3
• Polarizability: 39.981853 Å^3
• Polar Surface Area: 30.27 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.01
• LOG S: -3.44
• Polar Surface Area: 30.27 Å^2
• Rotatable Bonds: 4