(1S,6R)-9-(1,2-oxazole-5-carbonyl)-3,9-diazabicyclo[4.2.1]nonan-4-one

• ChemBase ID: 584764
• Molecular Formular: C11H13N3O3
• Molecular Mass: 235.23922
• Monoisotopic Mass: 235.09569129
• SMILES: N1(C(=O)c2oncc2)[C@H]2CC(=O)NC[C@@H]1CC2
• Canonical SMILES: O=C1NC[C@H]2N([C@@H](C1)CC2)C(=O)c1ccno1
• InChI: InChI=1S/C11H13N3O3/c15-10-5-7-1-2-8(6-12-10)14(7)11(16)9-3-4-13-17-9/h3-4,7-8H,1-2,5-6H2,(H,12,15)/t7-,8+/m1/s1
• InChIKey: ZFKAOESLPDNYKS-SFYZADRCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,6R)-9-(1,2-oxazole-5-carbonyl)-3,9-diazabicyclo[4.2.1]nonan-4-one
• IUPAC Traditional name: (1S,6R)-9-(1,2-oxazole-5-carbonyl)-3,9-diazabicyclo[4.2.1]nonan-4-one
• Synonyms: (1S*,6R*)-9-(isoxazol-5-ylcarbonyl)-3,9-diazabicyclo[4.2.1]nonan-4-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.394336
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.9586792
• LogD (pH = 7.4): -0.95867944
• Log P: -0.9586791
• Molar Refractivity: 58.6646 cm^3
• Polarizability: 21.935715 Å^3
• Polar Surface Area: 75.44 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.98
• LOG S: -1.39
• Polar Surface Area: 75.44 Å^2
• Rotatable Bonds: 1