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

• ChemBase ID: 490692
• Molecular Formular: C23H24N4
• Molecular Mass: 356.46346
• Monoisotopic Mass: 356.20009679
• SMILES: N1([C@H]2[C@@H]([C@H](C1)c1ccccc1)N1CCC2CC1)c1nc2c(nc1)cccc2
• Canonical SMILES: c1ccc(cc1)[C@H]1CN([C@H]2[C@@H]1N1CCC2CC1)c1cnc2c(n1)cccc2
• InChI: InChI=1S/C23H24N4/c1-2-6-16(7-3-1)18-15-27(22-17-10-12-26(13-11-17)23(18)22)21-14-24-19-8-4-5-9-20(19)25-21/h1-9,14,17-18,22-23H,10-13,15H2/t18-,22-,23-/m1/s1
• InChIKey: HYZZXFDUXLKFGB-SXSPYAJSSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.75976646
• LogD (pH = 7.4): 2.3728752
• Log P: 3.938558
• Molar Refractivity: 107.2408 cm^3
• Polarizability: 42.688168 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.18
• LOG S: -3.51
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 2