(1S,4R)-2-[2-(benzenesulfonyl)ethyl]-2-azabicyclo[2.2.1]heptan-3-one

• ChemBase ID: 650584
• Molecular Formular: C14H17NO3S
• Molecular Mass: 279.35468
• Monoisotopic Mass: 279.09291441
• SMILES: N1(C(=O)[C@H]2C[C@@H]1CC2)CCS(=O)(=O)c1ccccc1
• Canonical SMILES: O=C1[C@@H]2CC[C@H](N1CCS(=O)(=O)c1ccccc1)C2
• InChI: InChI=1S/C14H17NO3S/c16-14-11-6-7-12(10-11)15(14)8-9-19(17,18)13-4-2-1-3-5-13/h1-5,11-12H,6-10H2/t11-,12+/m1/s1
• InChIKey: MKDCNXUPZXGFAC-NEPJUHHUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,4R)-2-[2-(benzenesulfonyl)ethyl]-2-azabicyclo[2.2.1]heptan-3-one
• IUPAC Traditional name: (1S,4R)-2-[2-(benzenesulfonyl)ethyl]-2-azabicyclo[2.2.1]heptan-3-one
• Synonyms: (1S,4R)-2-[2-(phenylsulfonyl)ethyl]-2-azabicyclo[2.2.1]heptan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.107113
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0120745
• LogD (pH = 7.4): 1.0120745
• Log P: 1.0120746
• Molar Refractivity: 71.8647 cm^3
• Polarizability: 28.967077 Å^3
• Polar Surface Area: 54.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.84
• LOG S: -1.96
• Polar Surface Area: 54.45 Å^2
• Rotatable Bonds: 4