(2S,4R)-4-hydroxy-N-(2-methoxy-5-{[1,3]oxazolo[4,5-b]pyridin-2-yl}phenyl)pyrrolidine-2-carboxamide

• ChemBase ID: 818615
• Molecular Formular: C18H18N4O4
• Molecular Mass: 354.35992
• Monoisotopic Mass: 354.13280508
• SMILES: n1c(oc2c1nccc2)c1cc(NC(=O)[C@H]2NC[C@@H](C2)O)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1NC(=O)[C@H]1NC[C@@H](C1)O)c1nc2c(o1)cccn2
• InChI: InChI=1S/C18H18N4O4/c1-25-14-5-4-10(18-22-16-15(26-18)3-2-6-19-16)7-12(14)21-17(24)13-8-11(23)9-20-13/h2-7,11,13,20,23H,8-9H2,1H3,(H,21,24)/t11-,13+/m1/s1
• InChIKey: SFJUQJPSEJTQOM-YPMHNXCESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-hydroxy-N-(2-methoxy-5-{[1,3]oxazolo[4,5-b]pyridin-2-yl}phenyl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-hydroxy-N-(2-methoxy-5-{[1,3]oxazolo[4,5-b]pyridin-2-yl}phenyl)pyrrolidine-2-carboxamide
• Synonyms: (2S,4R)-4-hydroxy-N-(2-methoxy-5-[1,3]oxazolo[4,5-b]pyridin-2-ylphenyl)pyrrolidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.764244
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -2.4254153
• LogD (pH = 7.4): -0.8356296
• Log P: 0.5105136
• Molar Refractivity: 105.3053 cm^3
• Polarizability: 36.89914 Å^3
• Polar Surface Area: 109.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 3
• Log P: -0.12
• LOG S: -2.99
• Polar Surface Area: 109.51 Å^2
• Rotatable Bonds: 4