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

• ChemBase ID: 723046
• Molecular Formular: C22H25N3
• Molecular Mass: 331.454
• Monoisotopic Mass: 331.20484782
• SMILES: N1([C@H]2[C@@H]([C@H](C1)c1ccccc1)N1CCC2CC1)c1ncc(C=C)cc1
• Canonical SMILES: C=Cc1ccc(nc1)N1C[C@@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccccc1
• InChI: InChI=1S/C22H25N3/c1-2-16-8-9-20(23-14-16)25-15-19(17-6-4-3-5-7-17)22-21(25)18-10-12-24(22)13-11-18/h2-9,14,18-19,21-22H,1,10-13,15H2/t19-,21-,22-/m1/s1
• InChIKey: UXCNSKDIUYWDKD-CEMLEFRQSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.8516616
• LogD (pH = 7.4): 2.535377
• Log P: 4.1317554
• Molar Refractivity: 103.3778 cm^3
• Polarizability: 39.56238 Å^3
• Polar Surface Area: 19.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 4.46
• LOG S: -4.42
• Polar Surface Area: 19.37 Å^2
• Rotatable Bonds: 3