1-[(2R,3S,6R)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-2-(propan-2-yloxy)ethan-1-one

• ChemBase ID: 564272
• Molecular Formular: C20H26F2N2O2
• Molecular Mass: 364.4294464
• Monoisotopic Mass: 364.19623452
• SMILES: N1([C@H]2[C@@H]([C@H](C1)c1c(c(F)ccc1)F)N1CCC2CC1)C(=O)COC(C)C
• Canonical SMILES: CC(OCC(=O)N1C[C@@H]([C@@H]2[C@H]1C1CCN2CC1)c1cccc(c1F)F)C
• InChI: InChI=1S/C20H26F2N2O2/c1-12(2)26-11-17(25)24-10-15(14-4-3-5-16(21)18(14)22)20-19(24)13-6-8-23(20)9-7-13/h3-5,12-13,15,19-20H,6-11H2,1-2H3/t15-,19-,20-/m1/s1
• InChIKey: NSBVPZCKXTZFKJ-CDHQVMDDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2R,3S,6R)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]-2-(propan-2-yloxy)ethan-1-one
• IUPAC Traditional name: 1-[(2R,3S,6R)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]-2-isopropoxyethanone
• Synonyms: (2R*,3S*,6R*)-3-(2,3-difluorophenyl)-5-(isopropoxyacetyl)-1,5-diazatricyclo[5.2.2.0~2,6~]undecane

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.756605
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.6721145
• LogD (pH = 7.4): 2.0753706
• Log P: 2.2387075
• Molar Refractivity: 95.3612 cm^3
• Polarizability: 36.71823 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.98
• LOG S: -4.4
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 4