N-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-N-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-amine

• ChemBase ID: 406592
• Molecular Formular: C22H30N4O
• Molecular Mass: 366.4998
• Monoisotopic Mass: 366.2419616
• SMILES: N(C1CN2CCC1CC2)(Cc1c(c(c(cn1)C)OC)C)Cc1cnccc1
• Canonical SMILES: COc1c(C)cnc(c1C)CN(C1CN2CCC1CC2)Cc1cccnc1
• InChI: InChI=1S/C22H30N4O/c1-16-11-24-20(17(2)22(16)27-3)14-26(13-18-5-4-8-23-12-18)21-15-25-9-6-19(21)7-10-25/h4-5,8,11-12,19,21H,6-7,9-10,13-15H2,1-3H3
• InChIKey: WCQRPPBMQLCKSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-N-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-amine
• IUPAC Traditional name: N-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-N-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-amine
• Synonyms: N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-N-(3-pyridinylmethyl)quinuclidin-3-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.6236525
• LogD (pH = 7.4): 0.86971146
• Log P: 2.5300632
• Molar Refractivity: 108.8932 cm^3
• Polarizability: 42.347847 Å^3
• Polar Surface Area: 41.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.69
• LOG S: -1.86
• Polar Surface Area: 41.49 Å^2
• Rotatable Bonds: 6