(1S,6R)-9-(benzenesulfonyl)-3,9-diazabicyclo[4.2.1]nonan-4-one

• ChemBase ID: 494393
• Molecular Formular: C13H16N2O3S
• Molecular Mass: 280.34274
• Monoisotopic Mass: 280.08816338
• SMILES: S(=O)(=O)(N1[C@H]2CC(=O)NC[C@@H]1CC2)c1ccccc1
• Canonical SMILES: O=C1NC[C@H]2N([C@@H](C1)CC2)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C13H16N2O3S/c16-13-8-10-6-7-11(9-14-13)15(10)19(17,18)12-4-2-1-3-5-12/h1-5,10-11H,6-9H2,(H,14,16)/t10-,11+/m1/s1
• InChIKey: OCEZZIVITFWHKT-MNOVXSKESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,6R)-9-(benzenesulfonyl)-3,9-diazabicyclo[4.2.1]nonan-4-one
• IUPAC Traditional name: (1S,6R)-9-(benzenesulfonyl)-3,9-diazabicyclo[4.2.1]nonan-4-one
• Synonyms: (1S*,6R*)-9-(phenylsulfonyl)-3,9-diazabicyclo[4.2.1]nonan-4-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.682778
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.51216483
• LogD (pH = 7.4): 0.51216465
• Log P: 0.5121649
• Molar Refractivity: 70.4246 cm^3
• Polarizability: 28.283657 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.03
• LOG S: -2.12
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 1