(3aS,6aR)-3-[3-(morpholin-4-yl)propyl]-5-(1H-pyrrole-2-carbonyl)-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one

• ChemBase ID: 529994
• Molecular Formular: C17H24N4O4
• Molecular Mass: 348.39686
• Monoisotopic Mass: 348.17975527
• SMILES: N1(C(=O)c2[nH]ccc2)C[C@@H]2N(C(=O)O[C@@H]2C1)CCCN1CCOCC1
• Canonical SMILES: O=C1O[C@H]2[C@@H](N1CCCN1CCOCC1)CN(C2)C(=O)c1ccc[nH]1
• InChI: InChI=1S/C17H24N4O4/c22-16(13-3-1-4-18-13)20-11-14-15(12-20)25-17(23)21(14)6-2-5-19-7-9-24-10-8-19/h1,3-4,14-15,18H,2,5-12H2/t14-,15+/m0/s1
• InChIKey: JCWIHZNNHSLILI-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aR)-3-[3-(morpholin-4-yl)propyl]-5-(1H-pyrrole-2-carbonyl)-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one
• IUPAC Traditional name: (3aS,6aR)-3-[3-(morpholin-4-yl)propyl]-5-(1H-pyrrole-2-carbonyl)-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
• Synonyms: (3aS*,6aR*)-3-(3-morpholin-4-ylpropyl)-5-(1H-pyrrol-2-ylcarbonyl)hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.754573
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.4519554
• LogD (pH = 7.4): -0.30645686
• Log P: -0.22745846
• Molar Refractivity: 90.8414 cm^3
• Polarizability: 34.985867 Å^3
• Polar Surface Area: 78.11 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -2.26
• LOG S: -1.12
• Polar Surface Area: 78.11 Å^2
• Rotatable Bonds: 5