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

• ChemBase ID: 854802
• Molecular Formular: C21H21N3O
• Molecular Mass: 331.41094
• Monoisotopic Mass: 331.16846231
• SMILES: c1(C(=O)N2[C@@H]3C[C@H](C2)CCC3)cn2c(nc(c2)c2ccccc2)cc1
• Canonical SMILES: O=C(N1C[C@H]2C[C@@H]1CCC2)c1ccc2n(c1)cc(n2)c1ccccc1
• InChI: InChI=1S/C21H21N3O/c25-21(24-12-15-5-4-8-18(24)11-15)17-9-10-20-22-19(14-23(20)13-17)16-6-2-1-3-7-16/h1-3,6-7,9-10,13-15,18H,4-5,8,11-12H2/t15-,18+/m1/s1
• InChIKey: BLVMCZDRXMYRHM-QAPCUYQASA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1492262
• LogD (pH = 7.4): 3.3337696
• Log P: 3.3367593
• Molar Refractivity: 98.7256 cm^3
• Polarizability: 38.53067 Å^3
• Polar Surface Area: 37.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.85
• LOG S: -4.05
• Polar Surface Area: 37.61 Å^2
• Rotatable Bonds: 2