(1R,3s,6r,8S)-4-[(3-{[3-(trifluoromethyl)phenyl]methyl}-1,2,4-oxadiazol-5-yl)methyl]-4-azatricyclo[4.3.1.13,8]undecane

• ChemBase ID: 419489
• Molecular Formular: C21H24F3N3O
• Molecular Mass: 391.4299696
• Monoisotopic Mass: 391.18714706
• SMILES: n1c(onc1Cc1cc(C(F)(F)F)ccc1)CN1[C@H]2C[C@@H]3C[C@@H](C1)C[C@H](C2)C3
• Canonical SMILES: FC(c1cccc(c1)Cc1noc(n1)CN1C[C@@H]2C[C@H]3C[C@H]1C[C@@H](C2)C3)(F)F
• InChI: InChI=1S/C21H24F3N3O/c22-21(23,24)17-3-1-2-13(7-17)10-19-25-20(28-26-19)12-27-11-16-5-14-4-15(6-16)9-18(27)8-14/h1-3,7,14-16,18H,4-6,8-12H2/t14-,15+,16+,18-
• InChIKey: YHTBUQGYADLTBV-FIDQPZAXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3s,6r,8S)-4-[(3-{[3-(trifluoromethyl)phenyl]methyl}-1,2,4-oxadiazol-5-yl)methyl]-4-azatricyclo[4.3.1.1^3,^8]undecane
• IUPAC Traditional name: (1R,3s,6r,8S)-4-[(3-{[3-(trifluoromethyl)phenyl]methyl}-1,2,4-oxadiazol-5-yl)methyl]-4-azatricyclo[4.3.1.1^3,^8]undecane
• Synonyms: (1R*,3s,6r,8S*)-4-({3-[3-(trifluoromethyl)benzyl]-1,2,4-oxadiazol-5-yl}methyl)-4-azatricyclo[4.3.1.1~3,8~]undecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1002223
• LogD (pH = 7.4): 3.8917382
• Log P: 4.843354
• Molar Refractivity: 100.913 cm^3
• Polarizability: 37.430946 Å^3
• Polar Surface Area: 42.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.66
• LOG S: -5.02
• Polar Surface Area: 42.16 Å^2
• Rotatable Bonds: 4