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

• ChemBase ID: 571128
• Molecular Formular: C21H26N4
• Molecular Mass: 334.45794
• Monoisotopic Mass: 334.21574685
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccccc1)N1CCC2CC1)c1cc(ncn1)CC
• Canonical SMILES: CCc1ncnc(c1)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccccc1
• InChI: InChI=1S/C21H26N4/c1-2-17-12-19(23-14-22-17)25-13-18(15-6-4-3-5-7-15)21-20(25)16-8-10-24(21)11-9-16/h3-7,12,14,16,18,20-21H,2,8-11,13H2,1H3/t18-,20+,21+/m0/s1
• InChIKey: ATEXXEDBLMWGLW-CEWLAPEOSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.18002637
• LogD (pH = 7.4): 2.0779061
• Log P: 3.5211213
• Molar Refractivity: 101.7311 cm^3
• Polarizability: 38.72252 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.49
• LOG S: -3.61
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 3