(2R,3R,6R)-5-(5-ethyl-1,3-oxazole-4-carbonyl)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase ID: 719520
• Molecular Formular: C21H24FN3O2
• Molecular Mass: 369.4325632
• Monoisotopic Mass: 369.18525524
• SMILES: N1(C(=O)c2ncoc2CC)[C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)F)N1CCC2CC1
• Canonical SMILES: CCc1ocnc1C(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc(cc1)F
• InChI: InChI=1S/C21H24FN3O2/c1-2-17-18(23-12-27-17)21(26)25-11-16(13-3-5-15(22)6-4-13)20-19(25)14-7-9-24(20)10-8-14/h3-6,12,14,16,19-20H,2,7-11H2,1H3/t16-,19+,20+/m0/s1
• InChIKey: LUDIIOKXZIZAEZ-PWIZWCRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R,6R)-5-(5-ethyl-1,3-oxazole-4-carbonyl)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC Traditional name: (2R,3R,6R)-5-(5-ethyl-1,3-oxazole-4-carbonyl)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• Synonyms: (2R*,3R*,6R*)-5-[(5-ethyl-1,3-oxazol-4-yl)carbonyl]-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.0~2,6~]undecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.20052218
• LogD (pH = 7.4): 1.9113438
• Log P: 2.400744
• Molar Refractivity: 100.2056 cm^3
• Polarizability: 37.95204 Å^3
• Polar Surface Area: 49.58 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: 1.91
• LOG S: -3.52
• Polar Surface Area: 49.58 Å^2
• Rotatable Bonds: 3