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

• ChemBase ID: 381725
• Molecular Formular: C20H23FN4O
• Molecular Mass: 354.4212232
• Monoisotopic Mass: 354.1855896
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)F)N1CCC2CC1)c1cc(ncn1)OC
• Canonical SMILES: COc1ncnc(c1)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc(cc1)F
• InChI: InChI=1S/C20H23FN4O/c1-26-18-10-17(22-12-23-18)25-11-16(13-2-4-15(21)5-3-13)20-19(25)14-6-8-24(20)9-7-14/h2-5,10,12,14,16,19-20H,6-9,11H2,1H3/t16-,19+,20+/m0/s1
• InChIKey: QQRWBBKEVPJNGD-PWIZWCRZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.42195466
• LogD (pH = 7.4): 2.2013988
• Log P: 3.2687035
• Molar Refractivity: 99.5058 cm^3
• Polarizability: 37.28784 Å^3
• Polar Surface Area: 41.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.36
• LOG S: -3.65
• Polar Surface Area: 41.49 Å^2
• Rotatable Bonds: 3