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

• ChemBase ID: 719459
• Molecular Formular: C20H24N4O
• Molecular Mass: 336.43076
• Monoisotopic Mass: 336.19501141
• SMILES: N1([C@H]2[C@@H]([C@H](C1)c1ccccc1)N1CCC2CC1)c1cc(ncn1)OC
• Canonical SMILES: COc1ncnc(c1)N1C[C@@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccccc1
• InChI: InChI=1S/C20H24N4O/c1-25-18-11-17(21-13-22-18)24-12-16(14-5-3-2-4-6-14)20-19(24)15-7-9-23(20)10-8-15/h2-6,11,13,15-16,19-20H,7-10,12H2,1H3/t16-,19-,20-/m1/s1
• InChIKey: NAGYKFUVFIDKRG-NSISKUIASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3S,6R)-5-(6-methoxypyrimidin-4-yl)-3-phenyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC Traditional name: (2R,3S,6R)-5-(6-methoxypyrimidin-4-yl)-3-phenyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• Synonyms: (2R*,3S*,6R*)-5-(6-methoxy-4-pyrimidinyl)-3-phenyl-1,5-diazatricyclo[5.2.2.0~2,6~]undecane

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 41.49 Å^2
• Rotatable Bonds: 3
• H Acceptors: 4
• H Donor: 0
• Log P: 3.31
• LOG S: -3.47

JChem

• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.08555551
• LogD (pH = 7.4): 1.8118713
• Log P: 3.1260016
• Molar Refractivity: 99.2894 cm^3
• Polarizability: 37.62405 Å^3
• Polar Surface Area: 41.49 Å^2