4-{[(1S,5R)-7-oxo-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl}benzonitrile

• ChemBase ID: 636680
• Molecular Formular: C21H22N4O
• Molecular Mass: 346.42558
• Monoisotopic Mass: 346.17936134
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)Cc1ccc(C#N)cc1)Cc1ncccc1
• Canonical SMILES: N#Cc1ccc(cc1)CN1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ccccn1
• InChI: InChI=1S/C21H22N4O/c22-11-16-4-6-17(7-5-16)12-24-13-18-8-9-20(15-24)25(21(18)26)14-19-3-1-2-10-23-19/h1-7,10,18,20H,8-9,12-15H2/t18-,20+/m0/s1
• InChIKey: LBRLPRWPCAFUKS-AZUAARDMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(1S,5R)-7-oxo-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl}benzonitrile
• IUPAC Traditional name: 4-{[(1S,5R)-7-oxo-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl}benzonitrile
• Synonyms: 4-{[(1S*,5R*)-7-oxo-6-(2-pyridinylmethyl)-3,6-diazabicyclo[3.2.2]non-3-yl]methyl}benzonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.043156177
• LogD (pH = 7.4): 1.7190411
• Log P: 2.116681
• Molar Refractivity: 99.8005 cm^3
• Polarizability: 38.701496 Å^3
• Polar Surface Area: 60.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.22
• LOG S: -1.73
• Polar Surface Area: 60.23 Å^2
• Rotatable Bonds: 4