(1S,5R)-3-{[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 775312
• Molecular Formular: C17H24N4O3
• Molecular Mass: 332.39746
• Monoisotopic Mass: 332.18484065
• SMILES: c1(nc(on1)CN1C[C@@H]2N(C[C@H](C1)CC2)CCOC)c1occc1
• Canonical SMILES: COCCN1C[C@H]2CC[C@@H]1CN(C2)Cc1onc(n1)c1ccco1
• InChI: InChI=1S/C17H24N4O3/c1-22-8-6-21-10-13-4-5-14(21)11-20(9-13)12-16-18-17(19-24-16)15-3-2-7-23-15/h2-3,7,13-14H,4-6,8-12H2,1H3/t13-,14+/m0/s1
• InChIKey: HEYUOULTFQRJKF-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-3-{[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1S,5R)-3-{[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1S*,5R*)-3-{[3-(2-furyl)-1,2,4-oxadiazol-5-yl]methyl}-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 0.25644785
• Log P: 1.5788229
• Molar Refractivity: 101.2608 cm^3
• Polarizability: 35.159542 Å^3
• Polar Surface Area: 67.77 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.5072418

供应商提供(Chembridge)

• Log P: 1.52
• LOG S: -1.91
• Polar Surface Area: 67.77 Å^2
• Rotatable Bonds: 6
• H Acceptors: 7
• H Donor: 0