5-(2,4-dimethylphenoxy)-1-azabicyclo[3.2.1]octane

• ChemBase ID: 422395
• Molecular Formular: C15H21NO
• Molecular Mass: 231.33334
• Monoisotopic Mass: 231.1623143
• SMILES: C12(Oc3c(cc(cc3)C)C)CN(CC1)CCC2
• Canonical SMILES: Cc1ccc(c(c1)C)OC12CCCN(C2)CC1
• InChI: InChI=1S/C15H21NO/c1-12-4-5-14(13(2)10-12)17-15-6-3-8-16(11-15)9-7-15/h4-5,10H,3,6-9,11H2,1-2H3
• InChIKey: XDNHOUONPMGXAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2,4-dimethylphenoxy)-1-azabicyclo[3.2.1]octane
• IUPAC Traditional name: 5-(2,4-dimethylphenoxy)-1-azabicyclo[3.2.1]octane
• Synonyms: 5-(2,4-dimethylphenoxy)-1-azabicyclo[3.2.1]octane

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.28873405
• LogD (pH = 7.4): 0.8320065
• Log P: 3.13883
• Molar Refractivity: 70.6199 cm^3
• Polarizability: 27.511938 Å^3
• Polar Surface Area: 12.47 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.4
• LOG S: -2.78
• Polar Surface Area: 12.47 Å^2
• Rotatable Bonds: 2