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

• ChemBase ID: 365729
• Molecular Formular: C20H20F2N4O
• Molecular Mass: 370.3958064
• Monoisotopic Mass: 370.16051772
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1c(c(F)ccc1)F)N1CCC2CC1)C(=O)c1nnccc1
• Canonical SMILES: O=C(N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1cccc(c1F)F)c1cccnn1
• InChI: InChI=1S/C20H20F2N4O/c21-15-4-1-3-13(17(15)22)14-11-26(20(27)16-5-2-8-23-24-16)18-12-6-9-25(10-7-12)19(14)18/h1-5,8,12,14,18-19H,6-7,9-11H2/t14-,18+,19+/m0/s1
• InChIKey: AYSPOFWUWKRCEB-GDIGMMSISA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.29741925
• LogD (pH = 7.4): 1.569839
• Log P: 1.6820284
• Molar Refractivity: 97.7453 cm^3
• Polarizability: 36.281506 Å^3
• Polar Surface Area: 49.33 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: 0.93
• LOG S: -2.69
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 2