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

• ChemBase ID: 609145
• Molecular Formular: C21H26FN3O2
• Molecular Mass: 371.4484432
• Monoisotopic Mass: 371.20090531
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)CCc1cc(F)ccc1)Cc1c(onc1C)C
• Canonical SMILES: Fc1cccc(c1)CCN1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1c(C)noc1C
• InChI: InChI=1S/C21H26FN3O2/c1-14-20(15(2)27-23-14)13-25-19-7-6-17(21(25)26)11-24(12-19)9-8-16-4-3-5-18(22)10-16/h3-5,10,17,19H,6-9,11-13H2,1-2H3/t17-,19+/m0/s1
• InChIKey: NSKWQKHSVKUJCO-PKOBYXMFSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 102.9126 cm^3
• Polarizability: 38.7216 Å^3
• Polar Surface Area: 49.58 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.25163522
• LogD (pH = 7.4): 1.98126
• Log P: 2.5236254

供应商提供(Chembridge)

• Polar Surface Area: 49.58 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 0
• Log P: 2.52
• LOG S: -4.06