(2R,3R,6R)-3-(2,3-difluorophenyl)-5-(9H-purin-6-yl)-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase ID: 763561
• Molecular Formular: C20H20F2N6
• Molecular Mass: 382.4098064
• Monoisotopic Mass: 382.17175111
• SMILES: N1(c2c3c([nH]cn3)ncn2)[C@H]2[C@@H]([C@@H](C1)c1c(c(F)ccc1)F)N1CCC2CC1
• Canonical SMILES: Fc1cccc(c1F)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)c1ncnc2c1nc[nH]2
• InChI: InChI=1S/C20H20F2N6/c21-14-3-1-2-12(15(14)22)13-8-28(17-11-4-6-27(7-5-11)18(13)17)20-16-19(24-9-23-16)25-10-26-20/h1-3,9-11,13,17-18H,4-8H2,(H,23,24,25,26)/t13-,17+,18+/m0/s1
• InChIKey: RFFFUJUYXJSPLR-MORSLUCNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R,6R)-3-(2,3-difluorophenyl)-5-(9H-purin-6-yl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC Traditional name: (2R,3R,6R)-3-(2,3-difluorophenyl)-5-(9H-purin-6-yl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• Synonyms: (3R*,3aR*,7aR*)-3-(2,3-difluorophenyl)-1-(9H-purin-6-yl)octahydro-4,7-ethanopyrrolo[3,2-b]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.838671
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.34517288
• LogD (pH = 7.4): 2.0834334
• Log P: 2.6283393
• Molar Refractivity: 101.8086 cm^3
• Polarizability: 38.13005 Å^3
• Polar Surface Area: 60.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.36
• LOG S: -3.85
• Polar Surface Area: 60.94 Å^2
• Rotatable Bonds: 2