(1S,6R)-9-({5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)-3,9-diazabicyclo[4.2.1]nonan-4-one

• ChemBase ID: 775839
• Molecular Formular: C19H20F3N3O2
• Molecular Mass: 379.3762096
• Monoisotopic Mass: 379.15076156
• SMILES: n1c(CN2[C@H]3CC(=O)NC[C@@H]2CC3)c(oc1c1cc(C(F)(F)F)ccc1)C
• Canonical SMILES: O=C1NC[C@H]2N([C@@H](C1)CC2)Cc1nc(oc1C)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C19H20F3N3O2/c1-11-16(10-25-14-5-6-15(25)9-23-17(26)8-14)24-18(27-11)12-3-2-4-13(7-12)19(20,21)22/h2-4,7,14-15H,5-6,8-10H2,1H3,(H,23,26)/t14-,15+/m1/s1
• InChIKey: ROAAIBNSKYLOAY-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,6R)-9-({5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)-3,9-diazabicyclo[4.2.1]nonan-4-one
• IUPAC Traditional name: (1S,6R)-9-({5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)-3,9-diazabicyclo[4.2.1]nonan-4-one
• Synonyms: (1S*,6R*)-9-({5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)-3,9-diazabicyclo[4.2.1]nonan-4-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.014634
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.04020806
• LogD (pH = 7.4): 1.8063496
• Log P: 2.525722
• Molar Refractivity: 103.4282 cm^3
• Polarizability: 35.433693 Å^3
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.18
• LOG S: -3.83
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 3