(3aS,6aR)-5-{pyrazolo[1,5-a]pyridine-3-carbonyl}-3-(pyridin-2-ylmethyl)-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one

• ChemBase ID: 502892
• Molecular Formular: C19H17N5O3
• Molecular Mass: 363.36998
• Monoisotopic Mass: 363.13313943
• SMILES: c1(C(=O)N2C[C@@H]3N(C(=O)O[C@@H]3C2)Cc2ncccc2)c2n(nc1)cccc2
• Canonical SMILES: O=C1O[C@H]2[C@@H](N1Cc1ccccn1)CN(C2)C(=O)c1cnn2c1cccc2
• InChI: InChI=1S/C19H17N5O3/c25-18(14-9-21-24-8-4-2-6-15(14)24)22-11-16-17(12-22)27-19(26)23(16)10-13-5-1-3-7-20-13/h1-9,16-17H,10-12H2/t16-,17+/m0/s1
• InChIKey: OBWSOPHHGOYMAS-DLBZAZTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aR)-5-{pyrazolo[1,5-a]pyridine-3-carbonyl}-3-(pyridin-2-ylmethyl)-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one
• IUPAC Traditional name: (3aS,6aR)-5-{pyrazolo[1,5-a]pyridine-3-carbonyl}-3-(pyridin-2-ylmethyl)-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
• Synonyms: (3aS*,6aR*)-5-(pyrazolo[1,5-a]pyridin-3-ylcarbonyl)-3-(pyridin-2-ylmethyl)hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.013173
• LogD (pH = 7.4): 1.0305359
• Log P: 1.0307622
• Molar Refractivity: 106.0995 cm^3
• Polarizability: 37.00785 Å^3
• Polar Surface Area: 80.04 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.55
• LOG S: -1.39
• Polar Surface Area: 80.04 Å^2
• Rotatable Bonds: 3