(1R,5S)-8-{2-phenylimidazo[1,2-a]pyridine-6-carbonyl}-3,8-diazabicyclo[3.2.1]octane

• ChemBase ID: 614349
• Molecular Formular: C20H20N4O
• Molecular Mass: 332.399
• Monoisotopic Mass: 332.16371128
• SMILES: c1(C(=O)N2[C@H]3CC[C@@H]2CNC3)cn2c(nc(c2)c2ccccc2)cc1
• Canonical SMILES: O=C(N1[C@@H]2CNC[C@H]1CC2)c1ccc2n(c1)cc(n2)c1ccccc1
• InChI: InChI=1S/C20H20N4O/c25-20(24-16-7-8-17(24)11-21-10-16)15-6-9-19-22-18(13-23(19)12-15)14-4-2-1-3-5-14/h1-6,9,12-13,16-17,21H,7-8,10-11H2/t16-,17+
• InChIKey: SCHYHBMGVIRPNI-CALCHBBNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5S)-8-{2-phenylimidazo[1,2-a]pyridine-6-carbonyl}-3,8-diazabicyclo[3.2.1]octane
• IUPAC Traditional name: (1R,5S)-8-{2-phenylimidazo[1,2-a]pyridine-6-carbonyl}-3,8-diazabicyclo[3.2.1]octane
• Synonyms: 6-[(1R*,5S*)-3,8-diazabicyclo[3.2.1]oct-8-ylcarbonyl]-2-phenylimidazo[1,2-a]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.5148796
• LogD (pH = 7.4): 1.4002949
• Log P: 2.080021
• Molar Refractivity: 97.2092 cm^3
• Polarizability: 38.207535 Å^3
• Polar Surface Area: 49.64 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.27
• LOG S: -2.71
• Polar Surface Area: 49.64 Å^2
• Rotatable Bonds: 2