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

• ChemBase ID: 722971
• Molecular Formular: C16H22N4O3
• Molecular Mass: 318.37088
• Monoisotopic Mass: 318.16919058
• SMILES: N1(C(=O)O[C@H]2[C@@H]1CN(C(=O)NC(C)C)C2)CCc1ncccc1
• Canonical SMILES: CC(NC(=O)N1C[C@@H]2[C@H](C1)N(C(=O)O2)CCc1ccccn1)C
• InChI: InChI=1S/C16H22N4O3/c1-11(2)18-15(21)19-9-13-14(10-19)23-16(22)20(13)8-6-12-5-3-4-7-17-12/h3-5,7,11,13-14H,6,8-10H2,1-2H3,(H,18,21)/t13-,14+/m0/s1
• InChIKey: GMZNWVMSFFPPBX-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aR)-2-oxo-N-(propan-2-yl)-3-[2-(pyridin-2-yl)ethyl]-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazole-5-carboxamide
• IUPAC Traditional name: (3aS,6aR)-N-isopropyl-2-oxo-3-[2-(pyridin-2-yl)ethyl]-tetrahydropyrrolo[3,4-d][1,3]oxazole-5-carboxamide
• Synonyms: (3aS*,6aR*)-N-isopropyl-2-oxo-3-[2-(2-pyridinyl)ethyl]hexahydro-5H-pyrrolo[3,4-d][1,3]oxazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.768713
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.50320816
• LogD (pH = 7.4): 0.5465925
• Log P: 0.5471769
• Molar Refractivity: 82.9493 cm^3
• Polarizability: 32.52234 Å^3
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.96
• LOG S: -3.38
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 3