(1S,5R)-6-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-(2-fluorobenzoyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase ID: 574774
• Molecular Formular: C20H22FN3O3
• Molecular Mass: 371.4053832
• Monoisotopic Mass: 371.1645198
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)c3c(F)cccc3)C[C@H]1CC2)Cc1c(onc1C)C
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1Cc1c(C)noc1C)CN(C2)C(=O)c1ccccc1F
• InChI: InChI=1S/C20H22FN3O3/c1-12-17(13(2)27-22-12)11-24-15-8-7-14(19(24)25)9-23(10-15)20(26)16-5-3-4-6-18(16)21/h3-6,14-15H,7-11H2,1-2H3/t14-,15+/m0/s1
• InChIKey: KUJLAXMHVZKXQJ-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-6-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-(2-fluorobenzoyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC Traditional name: (1S,5R)-6-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-(2-fluorobenzoyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• Synonyms: (1S*,5R*)-6-[(3,5-dimethylisoxazol-4-yl)methyl]-3-(2-fluorobenzoyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5915172
• LogD (pH = 7.4): 1.5915594
• Log P: 1.5915599
• Molar Refractivity: 98.4867 cm^3
• Polarizability: 36.496056 Å^3
• Polar Surface Area: 66.65 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: 0.26
• LOG S: -3.44
• Polar Surface Area: 66.65 Å^2
• Rotatable Bonds: 3