(2R,3S,6R)-3-(2,3-difluorophenyl)-5-(5-methyl-1,2,4-oxadiazol-3-yl)-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase ID: 781871
• Molecular Formular: C18H20F2N4O
• Molecular Mass: 346.3744064
• Monoisotopic Mass: 346.16051772
• SMILES: N1(c2nc(on2)C)[C@H]2[C@@H]([C@H](C1)c1c(c(F)ccc1)F)N1CCC2CC1
• Canonical SMILES: Cc1onc(n1)N1C[C@@H]([C@@H]2[C@H]1C1CCN2CC1)c1cccc(c1F)F
• InChI: InChI=1S/C18H20F2N4O/c1-10-21-18(22-25-10)24-9-13(12-3-2-4-14(19)15(12)20)17-16(24)11-5-7-23(17)8-6-11/h2-4,11,13,16-17H,5-9H2,1H3/t13-,16-,17-/m1/s1
• InChIKey: YPTOPWMQAXUGIH-KBRIMQKVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3S,6R)-3-(2,3-difluorophenyl)-5-(5-methyl-1,2,4-oxadiazol-3-yl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC Traditional name: (2R,3S,6R)-3-(2,3-difluorophenyl)-5-(5-methyl-1,2,4-oxadiazol-3-yl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• Synonyms: (2R*,3S*,6R*)-3-(2,3-difluorophenyl)-5-(5-methyl-1,2,4-oxadiazol-3-yl)-1,5-diazatricyclo[5.2.2.0~2,6~]undecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.0184048
• LogD (pH = 7.4): 2.544613
• Log P: 2.7835484
• Molar Refractivity: 90.9705 cm^3
• Polarizability: 33.195183 Å^3
• Polar Surface Area: 45.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.85
• LOG S: -2.3
• Polar Surface Area: 45.4 Å^2
• Rotatable Bonds: 2