N-(2-phenoxyethyl)-N-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-amine

• ChemBase ID: 843491
• Molecular Formular: C21H27N3O
• Molecular Mass: 337.45858
• Monoisotopic Mass: 337.2154125
• SMILES: N(C1CN2CCC1CC2)(Cc1cnccc1)CCOc1ccccc1
• Canonical SMILES: c1ccc(cc1)OCCN(C1CN2CCC1CC2)Cc1cccnc1
• InChI: InChI=1S/C21H27N3O/c1-2-6-20(7-3-1)25-14-13-24(16-18-5-4-10-22-15-18)21-17-23-11-8-19(21)9-12-23/h1-7,10,15,19,21H,8-9,11-14,16-17H2
• InChIKey: ADRLUVKDYYJPLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-phenoxyethyl)-N-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-amine
• IUPAC Traditional name: N-(2-phenoxyethyl)-N-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-amine
• Synonyms: N-(2-phenoxyethyl)-N-(3-pyridinylmethyl)quinuclidin-3-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.6920455
• LogD (pH = 7.4): 0.7741157
• Log P: 2.7166688
• Molar Refractivity: 100.9663 cm^3
• Polarizability: 39.73731 Å^3
• Polar Surface Area: 28.6 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.06
• LOG S: -1.97
• Polar Surface Area: 28.6 Å^2
• Rotatable Bonds: 7