[(2S)-1-{2-phenylimidazo[1,2-a]pyridine-6-carbonyl}pyrrolidin-2-yl]methanol

• ChemBase ID: 738691
• Molecular Formular: C19H19N3O2
• Molecular Mass: 321.37306
• Monoisotopic Mass: 321.14772686
• SMILES: c1(C(=O)N2[C@H](CO)CCC2)cn2c(nc(c2)c2ccccc2)cc1
• Canonical SMILES: OC[C@@H]1CCCN1C(=O)c1ccc2n(c1)cc(n2)c1ccccc1
• InChI: InChI=1S/C19H19N3O2/c23-13-16-7-4-10-22(16)19(24)15-8-9-18-20-17(12-21(18)11-15)14-5-2-1-3-6-14/h1-3,5-6,8-9,11-12,16,23H,4,7,10,13H2/t16-/m0/s1
• InChIKey: OEANLNUUYXIBHH-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2S)-1-{2-phenylimidazo[1,2-a]pyridine-6-carbonyl}pyrrolidin-2-yl]methanol
• IUPAC Traditional name: [(2S)-1-{2-phenylimidazo[1,2-a]pyridine-6-carbonyl}pyrrolidin-2-yl]methanol
• Synonyms: {(2S)-1-[(2-phenylimidazo[1,2-a]pyridin-6-yl)carbonyl]pyrrolidin-2-yl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.093877
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6787993
• LogD (pH = 7.4): 1.8630952
• Log P: 1.86608
• Molar Refractivity: 93.0759 cm^3
• Polarizability: 36.172134 Å^3
• Polar Surface Area: 57.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.83
• LOG S: -2.25
• Polar Surface Area: 57.84 Å^2
• Rotatable Bonds: 3