N-({2-[benzyl(methyl)amino]pyridin-3-yl}methyl)-1-azabicyclo[2.2.2]octan-3-amine

• ChemBase ID: 695269
• Molecular Formular: C21H28N4
• Molecular Mass: 336.47382
• Monoisotopic Mass: 336.23139692
• SMILES: c1(N(Cc2ccccc2)C)c(CNC2CN3CCC2CC3)cccn1
• Canonical SMILES: CN(c1ncccc1CNC1CN2CCC1CC2)Cc1ccccc1
• InChI: InChI=1S/C21H28N4/c1-24(15-17-6-3-2-4-7-17)21-19(8-5-11-22-21)14-23-20-16-25-12-9-18(20)10-13-25/h2-8,11,18,20,23H,9-10,12-16H2,1H3
• InChIKey: OOSJGXJLHJBMAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({2-[benzyl(methyl)amino]pyridin-3-yl}methyl)-1-azabicyclo[2.2.2]octan-3-amine
• IUPAC Traditional name: N-({2-[benzyl(methyl)amino]pyridin-3-yl}methyl)-1-azabicyclo[2.2.2]octan-3-amine
• Synonyms: N-({2-[benzyl(methyl)amino]pyridin-3-yl}methyl)quinuclidin-3-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.10206862
• LogD (pH = 7.4): 1.4506778
• Log P: 3.1165457
• Molar Refractivity: 104.4741 cm^3
• Polarizability: 40.210793 Å^3
• Polar Surface Area: 31.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.52
• LOG S: -3.65
• Polar Surface Area: 31.4 Å^2
• Rotatable Bonds: 6