(2R,3R,6R)-3-(2,3-difluorophenyl)-5-(3-fluoropyridine-4-carbonyl)-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase ID: 500691
• Molecular Formular: C21H20F3N3O
• Molecular Mass: 387.3982096
• Monoisotopic Mass: 387.15584694
• SMILES: N1(C(=O)c2c(F)cncc2)[C@H]2[C@@H]([C@@H](C1)c1c(c(F)ccc1)F)N1CCC2CC1
• Canonical SMILES: Fc1c(F)cccc1[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)c1ccncc1F
• InChI: InChI=1S/C21H20F3N3O/c22-16-3-1-2-13(18(16)24)15-11-27(21(28)14-4-7-25-10-17(14)23)19-12-5-8-26(9-6-12)20(15)19/h1-4,7,10,12,15,19-20H,5-6,8-9,11H2/t15-,19+,20+/m0/s1
• InChIKey: IKBULSWSFRKYCD-CWFSZBLJSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0528644
• LogD (pH = 7.4): 2.310892
• Log P: 2.41865
• Molar Refractivity: 98.4704 cm^3
• Polarizability: 36.867554 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: 1.34
• LOG S: -3.17
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 2