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

• ChemBase ID: 352882
• Molecular Formular: C20H23F2N3O
• Molecular Mass: 359.4129264
• Monoisotopic Mass: 359.18091881
• SMILES: [C@H]1([C@@H]2[C@H](N(C1)Cc1nc(oc1)C)C1CCN2CC1)c1c(c(F)ccc1)F
• Canonical SMILES: Cc1occ(n1)CN1C[C@@H]([C@@H]2[C@H]1C1CCN2CC1)c1cccc(c1F)F
• InChI: InChI=1S/C20H23F2N3O/c1-12-23-14(11-26-12)9-25-10-16(15-3-2-4-17(21)18(15)22)20-19(25)13-5-7-24(20)8-6-13/h2-4,11,13,16,19-20H,5-10H2,1H3/t16-,19-,20-/m1/s1
• InChIKey: BQSHGBATKIVWII-NSISKUIASA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 32.51 Å^2
• Rotatable Bonds: 3
• H Acceptors: 4
• H Donor: 0
• Log P: 1.64
• LOG S: -2.21

JChem

• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.16143322
• LogD (pH = 7.4): 1.6095061
• Log P: 2.2834527
• Molar Refractivity: 94.7097 cm^3
• Polarizability: 36.2238 Å^3
• Polar Surface Area: 32.51 Å^2