5-[2-methoxy-4-(prop-2-en-1-yl)phenoxy]-1-azabicyclo[3.2.1]octane

• ChemBase ID: 729170
• Molecular Formular: C17H23NO2
• Molecular Mass: 273.37002
• Monoisotopic Mass: 273.17287898
• SMILES: C12(Oc3c(cc(cc3)CC=C)OC)CN(CC1)CCC2
• Canonical SMILES: C=CCc1ccc(c(c1)OC)OC12CCCN(C2)CC1
• InChI: InChI=1S/C17H23NO2/c1-3-5-14-6-7-15(16(12-14)19-2)20-17-8-4-10-18(13-17)11-9-17/h3,6-7,12H,1,4-5,8-11,13H2,2H3
• InChIKey: YBVOLCHNVREFND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-methoxy-4-(prop-2-en-1-yl)phenoxy]-1-azabicyclo[3.2.1]octane
• IUPAC Traditional name: 5-[2-methoxy-4-(prop-2-en-1-yl)phenoxy]-1-azabicyclo[3.2.1]octane
• Synonyms: 5-(4-allyl-2-methoxyphenoxy)-1-azabicyclo[3.2.1]octane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.2952361
• LogD (pH = 7.4): 1.0863945
• Log P: 3.0528865
• Molar Refractivity: 81.288 cm^3
• Polarizability: 31.773296 Å^3
• Polar Surface Area: 21.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.32
• LOG S: -3.02
• Polar Surface Area: 21.7 Å^2
• Rotatable Bonds: 5