(1R,5R)-6-{[3-(furan-2-yl)phenyl]methyl}-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 678493
• Molecular Formular: C19H24N2O3S
• Molecular Mass: 360.47046
• Monoisotopic Mass: 360.15076364
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C[C@H](C1)CC2)Cc1cc(c2occc2)ccc1)C
• Canonical SMILES: CS(=O)(=O)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1cccc(c1)c1ccco1
• InChI: InChI=1S/C19H24N2O3S/c1-25(22,23)21-13-16-7-8-18(14-21)20(12-16)11-15-4-2-5-17(10-15)19-6-3-9-24-19/h2-6,9-10,16,18H,7-8,11-14H2,1H3/t16-,18-/m1/s1
• InChIKey: AUABMIXNSZGEAR-SJLPKXTDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5R)-6-{[3-(furan-2-yl)phenyl]methyl}-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1R,5R)-6-{[3-(furan-2-yl)phenyl]methyl}-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1R*,5R*)-6-[3-(2-furyl)benzyl]-3-(methylsulfonyl)-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.5065726
• LogD (pH = 7.4): 1.2220342
• Log P: 1.7612535
• Molar Refractivity: 97.8715 cm^3
• Polarizability: 40.090157 Å^3
• Polar Surface Area: 53.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.08
• LOG S: -3.45
• Polar Surface Area: 53.76 Å^2
• Rotatable Bonds: 3