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

• ChemBase ID: 754109
• Molecular Formular: C20H25N3O2
• Molecular Mass: 339.4314
• Monoisotopic Mass: 339.19467706
• SMILES: c1(c(CNC2CN3CCC2CC3)cccn1)Oc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1Oc1ncccc1CNC1CN2CCC1CC2
• InChI: InChI=1S/C20H25N3O2/c1-24-18-6-2-3-7-19(18)25-20-16(5-4-10-21-20)13-22-17-14-23-11-8-15(17)9-12-23/h2-7,10,15,17,22H,8-9,11-14H2,1H3
• InChIKey: MQRZOLHVDAMYBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.49025008
• LogD (pH = 7.4): 1.0590035
• Log P: 2.6266446
• Molar Refractivity: 98.1369 cm^3
• Polarizability: 38.609287 Å^3
• Polar Surface Area: 46.62 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.32
• LOG S: -1.79
• Polar Surface Area: 46.62 Å^2
• Rotatable Bonds: 6