(2R,3S,6R)-5-{imidazo[1,2-a]pyridine-2-carbonyl}-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase ID: 352984
• Molecular Formular: C23H24N4O
• Molecular Mass: 372.46286
• Monoisotopic Mass: 372.19501141
• SMILES: c1(nc2n(c1)cccc2)C(=O)N1[C@H]2[C@@H]([C@H](C1)c1ccccc1)N1CCC2CC1
• Canonical SMILES: O=C(N1C[C@@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccccc1)c1nc2n(c1)cccc2
• InChI: InChI=1S/C23H24N4O/c28-23(19-15-26-11-5-4-8-20(26)24-19)27-14-18(16-6-2-1-3-7-16)22-21(27)17-9-12-25(22)13-10-17/h1-8,11,15,17-18,21-22H,9-10,12-14H2/t18-,21-,22-/m1/s1
• InChIKey: ZFAKBOCGFNFKKZ-STZQEDGTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3S,6R)-5-{imidazo[1,2-a]pyridine-2-carbonyl}-3-phenyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC Traditional name: (2R,3S,6R)-5-{imidazo[1,2-a]pyridine-2-carbonyl}-3-phenyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• Synonyms: (2R*,3S*,6R*)-5-(imidazo[1,2-a]pyridin-2-ylcarbonyl)-3-phenyl-1,5-diazatricyclo[5.2.2.0~2,6~]undecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.24935737
• LogD (pH = 7.4): 1.5272088
• Log P: 2.3803706
• Molar Refractivity: 109.4845 cm^3
• Polarizability: 41.63705 Å^3
• Polar Surface Area: 40.85 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: 2.51
• LOG S: -4.06
• Polar Surface Area: 40.85 Å^2
• Rotatable Bonds: 2