4-{[(1R,5S,8R)-8-methoxy-3-azabicyclo[3.2.1]octan-3-yl]methyl}-2,1,3-benzoxadiazole

• ChemBase ID: 846934
• Molecular Formular: C15H19N3O2
• Molecular Mass: 273.33026
• Monoisotopic Mass: 273.14772686
• SMILES: c12c(CN3C[C@H]4[C@H]([C@@H](C3)CC4)OC)cccc1non2
• Canonical SMILES: CO[C@@H]1[C@H]2CC[C@@H]1CN(C2)Cc1cccc2c1non2
• InChI: InChI=1S/C15H19N3O2/c1-19-15-11-5-6-12(15)9-18(8-11)7-10-3-2-4-13-14(10)17-20-16-13/h2-4,11-12,15H,5-9H2,1H3/t11-,12+,15+
• InChIKey: TULQBHSNPHCSGN-JYAVWHMHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(1R,5S,8R)-8-methoxy-3-azabicyclo[3.2.1]octan-3-yl]methyl}-2,1,3-benzoxadiazole
• IUPAC Traditional name: 4-{[(1R,5S,8R)-8-methoxy-3-azabicyclo[3.2.1]octan-3-yl]methyl}-2,1,3-benzoxadiazole
• Synonyms: 4-{[(8-syn)-8-methoxy-3-azabicyclo[3.2.1]oct-3-yl]methyl}-2,1,3-benzoxadiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.0894624
• LogD (pH = 7.4): 0.6730875
• Log P: 1.7207726
• Molar Refractivity: 76.1836 cm^3
• Polarizability: 30.30131 Å^3
• Polar Surface Area: 51.39 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.83
• LOG S: -1.75
• Polar Surface Area: 51.39 Å^2
• Rotatable Bonds: 3