(2R,3R,6R)-5-[(2-ethylpyrimidin-5-yl)methyl]-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase ID: 865871
• Molecular Formular: C22H27FN4
• Molecular Mass: 366.4749832
• Monoisotopic Mass: 366.2219751
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)F)N1CCC2CC1)Cc1cnc(nc1)CC
• Canonical SMILES: CCc1ncc(cn1)CN1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc(cc1)F
• InChI: InChI=1S/C22H27FN4/c1-2-20-24-11-15(12-25-20)13-27-14-19(16-3-5-18(23)6-4-16)22-21(27)17-7-9-26(22)10-8-17/h3-6,11-12,17,19,21-22H,2,7-10,13-14H2,1H3/t19-,21+,22+/m0/s1
• InChIKey: LZNYEVDSFQBLFF-KSEOMHKRSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.32212758
• LogD (pH = 7.4): 1.3310528
• Log P: 3.2311869
• Molar Refractivity: 105.781 cm^3
• Polarizability: 40.587738 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.99
• LOG S: -2.56
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 4