3-{2-oxo-2-[(1S,5R)-3-(pyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethyl}-1,3-oxazolidin-2-one

• ChemBase ID: 476332
• Molecular Formular: C18H22N4O4
• Molecular Mass: 358.39168
• Monoisotopic Mass: 358.1641052
• SMILES: N1(C(=O)c2cnccc2)C[C@@H]2N(C(=O)CN3C(=O)OCC3)C[C@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1cccnc1)CN1CCOC1=O
• InChI: InChI=1S/C18H22N4O4/c23-16(12-20-6-7-26-18(20)25)22-10-13-3-4-15(22)11-21(9-13)17(24)14-2-1-5-19-8-14/h1-2,5,8,13,15H,3-4,6-7,9-12H2/t13-,15+/m0/s1
• InChIKey: BHFOVVXFKGCNAL-DZGCQCFKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-oxo-2-[(1S,5R)-3-(pyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethyl}-1,3-oxazolidin-2-one
• IUPAC Traditional name: 3-{2-oxo-2-[(1S,5R)-3-(pyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethyl}-1,3-oxazolidin-2-one
• Synonyms: 3-{2-oxo-2-[(1S*,5R*)-3-(3-pyridinylcarbonyl)-3,6-diazabicyclo[3.2.2]non-6-yl]ethyl}-1,3-oxazolidin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.33867
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.74111354
• LogD (pH = 7.4): -0.7362377
• Log P: -0.7361751
• Molar Refractivity: 92.2704 cm^3
• Polarizability: 35.385185 Å^3
• Polar Surface Area: 83.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.92
• LOG S: -2.34
• Polar Surface Area: 83.05 Å^2
• Rotatable Bonds: 3