1-[(1R,3S,5S)-3-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]propan-1-one

• ChemBase ID: 835902
• Molecular Formular: C17H23NO2
• Molecular Mass: 273.37002
• Monoisotopic Mass: 273.17287898
• SMILES: N1([C@H]2C[C@@H](C[C@@H]1CC2)c1ccc(cc1)OC)C(=O)CC
• Canonical SMILES: CCC(=O)N1[C@@H]2CC[C@H]1C[C@H](C2)c1ccc(cc1)OC
• InChI: InChI=1S/C17H23NO2/c1-3-17(19)18-14-6-7-15(18)11-13(10-14)12-4-8-16(20-2)9-5-12/h4-5,8-9,13-15H,3,6-7,10-11H2,1-2H3/t13-,14+,15-
• InChIKey: PFUMHCLHVDWSLQ-QDMKHBRRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1R,3S,5S)-3-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]propan-1-one
• IUPAC Traditional name: 1-[(1R,3S,5S)-3-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]propan-1-one
• Synonyms: (3-endo)-3-(4-methoxyphenyl)-8-propionyl-8-azabicyclo[3.2.1]octane

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.756449
• LogD (pH = 7.4): 2.7564492
• Log P: 2.7564492
• Molar Refractivity: 79.0164 cm^3
• Polarizability: 31.009989 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.14
• LOG S: -3.88
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 3