2-({1-azabicyclo[2.2.2]octan-3-yl}(pyridin-3-ylmethyl)amino)-N-benzylacetamide

• ChemBase ID: 460655
• Molecular Formular: C22H28N4O
• Molecular Mass: 364.48392
• Monoisotopic Mass: 364.22631154
• SMILES: N(C1CN2CCC1CC2)(CC(=O)NCc1ccccc1)Cc1cnccc1
• Canonical SMILES: O=C(CN(C1CN2CCC1CC2)Cc1cccnc1)NCc1ccccc1
• InChI: InChI=1S/C22H28N4O/c27-22(24-14-18-5-2-1-3-6-18)17-26(15-19-7-4-10-23-13-19)21-16-25-11-8-20(21)9-12-25/h1-7,10,13,20-21H,8-9,11-12,14-17H2,(H,24,27)
• InChIKey: PLLCDBGHFHESDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({1-azabicyclo[2.2.2]octan-3-yl}(pyridin-3-ylmethyl)amino)-N-benzylacetamide
• IUPAC Traditional name: 2-{1-azabicyclo[2.2.2]octan-3-yl(pyridin-3-ylmethyl)amino}-N-benzylacetamide
• Synonyms: N~2~-1-azabicyclo[2.2.2]oct-3-yl-N~1~-benzyl-N~2~-(3-pyridinylmethyl)glycinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.352117
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.112571
• LogD (pH = 7.4): 0.6739729
• Log P: 1.691809
• Molar Refractivity: 107.8302 cm^3
• Polarizability: 42.093983 Å^3
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.4
• LOG S: -2.61
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 7