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

• ChemBase ID: 574148
• Molecular Formular: C16H22N4O5
• Molecular Mass: 350.36968
• Monoisotopic Mass: 350.15901982
• SMILES: N1(C(=O)c2nocc2)C[C@@H]2N(C(=O)O[C@@H]2C1)CCCN1CCOCC1
• Canonical SMILES: O=C(c1ccon1)N1C[C@H]2[C@@H](C1)OC(=O)N2CCCN1CCOCC1
• InChI: InChI=1S/C16H22N4O5/c21-15(12-2-7-24-17-12)19-10-13-14(11-19)25-16(22)20(13)4-1-3-18-5-8-23-9-6-18/h2,7,13-14H,1,3-6,8-11H2/t13-,14+/m0/s1
• InChIKey: LCXWTJFQDMKOSF-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.701445
• LogD (pH = 7.4): -0.5559462
• Log P: -0.47694796
• Molar Refractivity: 87.2751 cm^3
• Polarizability: 33.363926 Å^3
• Polar Surface Area: 88.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: -2.57
• LOG S: -0.87
• Polar Surface Area: 88.35 Å^2
• Rotatable Bonds: 5