4-[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]benzonitrile

• ChemBase ID: 683120
• Molecular Formular: C22H23N3O
• Molecular Mass: 345.43752
• Monoisotopic Mass: 345.18411237
• SMILES: N1(C(=O)c2ccc(C#N)cc2)[C@H]2CN(C[C@@H](C1)CC2)Cc1ccccc1
• Canonical SMILES: N#Cc1ccc(cc1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccc1
• InChI: InChI=1S/C22H23N3O/c23-12-17-6-9-20(10-7-17)22(26)25-15-19-8-11-21(25)16-24(14-19)13-18-4-2-1-3-5-18/h1-7,9-10,19,21H,8,11,13-16H2/t19-,21+/m0/s1
• InChIKey: OOFXSKHNHKKBKI-PZJWPPBQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]benzonitrile
• IUPAC Traditional name: 4-[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]benzonitrile
• Synonyms: 4-{[(1S*,5R*)-3-benzyl-3,6-diazabicyclo[3.2.2]non-6-yl]carbonyl}benzonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.4698798
• LogD (pH = 7.4): 2.233936
• Log P: 3.2690132
• Molar Refractivity: 103.1355 cm^3
• Polarizability: 39.394077 Å^3
• Polar Surface Area: 47.34 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.28
• LOG S: -3.93
• Polar Surface Area: 47.34 Å^2
• Rotatable Bonds: 3