(3aS,6aR)-N-(4-methylphenyl)-2-oxo-3-(pyridin-2-ylmethyl)-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazole-5-carboxamide

• ChemBase ID: 480459
• Molecular Formular: C19H20N4O3
• Molecular Mass: 352.3871
• Monoisotopic Mass: 352.15354052
• SMILES: N1(C(=O)O[C@H]2[C@@H]1CN(C(=O)Nc1ccc(cc1)C)C2)Cc1ncccc1
• Canonical SMILES: Cc1ccc(cc1)NC(=O)N1C[C@@H]2[C@H](C1)N(C(=O)O2)Cc1ccccn1
• InChI: InChI=1S/C19H20N4O3/c1-13-5-7-14(8-6-13)21-18(24)22-11-16-17(12-22)26-19(25)23(16)10-15-4-2-3-9-20-15/h2-9,16-17H,10-12H2,1H3,(H,21,24)/t16-,17+/m0/s1
• InChIKey: NTJXQXHBEOTNJR-DLBZAZTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aR)-N-(4-methylphenyl)-2-oxo-3-(pyridin-2-ylmethyl)-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazole-5-carboxamide
• IUPAC Traditional name: (3aS,6aR)-N-(4-methylphenyl)-2-oxo-3-(pyridin-2-ylmethyl)-tetrahydropyrrolo[3,4-d][1,3]oxazole-5-carboxamide
• Synonyms: (3aS*,6aR*)-N-(4-methylphenyl)-2-oxo-3-(2-pyridinylmethyl)hexahydro-5H-pyrrolo[3,4-d][1,3]oxazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.768448
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0501924
• LogD (pH = 7.4): 2.0675447
• Log P: 2.067771
• Molar Refractivity: 95.6821 cm^3
• Polarizability: 36.476227 Å^3
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.45
• LOG S: -4.3
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 3