5-(4-methanesulfonylphenoxy)-1-azabicyclo[3.2.1]octane

• ChemBase ID: 687002
• Molecular Formular: C14H19NO3S
• Molecular Mass: 281.37056
• Monoisotopic Mass: 281.10856447
• SMILES: S(=O)(=O)(c1ccc(OC23CN(CC2)CCC3)cc1)C
• Canonical SMILES: CS(=O)(=O)c1ccc(cc1)OC12CCCN(C2)CC1
• InChI: InChI=1S/C14H19NO3S/c1-19(16,17)13-5-3-12(4-6-13)18-14-7-2-9-15(11-14)10-8-14/h3-6H,2,7-11H2,1H3
• InChIKey: GDRGZMWCYKSMER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-methanesulfonylphenoxy)-1-azabicyclo[3.2.1]octane
• IUPAC Traditional name: 5-(4-methanesulfonylphenoxy)-1-azabicyclo[3.2.1]octane
• Synonyms: 5-[4-(methylsulfonyl)phenoxy]-1-azabicyclo[3.2.1]octane

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.724741
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.5863678
• LogD (pH = 7.4): 0.18434067
• Log P: 0.95229566
• Molar Refractivity: 74.5411 cm^3
• Polarizability: 29.947256 Å^3
• Polar Surface Area: 46.61 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: 1.1
• LOG S: -1.18
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 3