(2R,3R,6R)-5-cyclobutanecarbonyl-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase ID: 592202
• Molecular Formular: C20H24F2N2O
• Molecular Mass: 346.4141664
• Monoisotopic Mass: 346.18566984
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1c(c(F)ccc1)F)N1CCC2CC1)C(=O)C1CCC1
• Canonical SMILES: O=C(N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1cccc(c1F)F)C1CCC1
• InChI: InChI=1S/C20H24F2N2O/c21-16-6-2-5-14(17(16)22)15-11-24(20(25)13-3-1-4-13)18-12-7-9-23(10-8-12)19(15)18/h2,5-6,12-13,15,18-19H,1,3-4,7-11H2/t15-,18+,19+/m0/s1
• InChIKey: NSAUILWOCXTKSI-KFKAGJAMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R,6R)-5-cyclobutanecarbonyl-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC Traditional name: (2R,3R,6R)-5-cyclobutanecarbonyl-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• Synonyms: (3R*,3aR*,7aR*)-1-(cyclobutylcarbonyl)-3-(2,3-difluorophenyl)octahydro-4,7-ethanopyrrolo[3,2-b]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2407707
• LogD (pH = 7.4): 2.6812332
• Log P: 2.863811
• Molar Refractivity: 91.7406 cm^3
• Polarizability: 35.27465 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.19
• LOG S: -4.45
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 2