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

• ChemBase ID: 372073
• Molecular Formular: C21H21F2N3O
• Molecular Mass: 369.4077464
• Monoisotopic Mass: 369.16526875
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1c(c(F)ccc1)F)N1CCC2CC1)C(=O)c1cnccc1
• Canonical SMILES: O=C(N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1cccc(c1F)F)c1cccnc1
• InChI: InChI=1S/C21H21F2N3O/c22-17-5-1-4-15(18(17)23)16-12-26(21(27)14-3-2-8-24-11-14)19-13-6-9-25(10-7-13)20(16)19/h1-5,8,11,13,16,19-20H,6-7,9-10,12H2/t16-,19+,20+/m0/s1
• InChIKey: XNPILOAJMHEMME-PWIZWCRZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.8064262
• LogD (pH = 7.4): 2.1426425
• Log P: 2.275948
• Molar Refractivity: 98.254 cm^3
• Polarizability: 37.122185 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.81
• LOG S: -3.44
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 2