1-[(3aS,6aR)-3-[3-(morpholin-4-yl)propyl]-2-oxo-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-5-yl]-2-(furan-2-yl)ethane-1,2-dione

• ChemBase ID: 781402
• Molecular Formular: C18H23N3O6
• Molecular Mass: 377.39172
• Monoisotopic Mass: 377.15868547
• SMILES: N1(C(=O)C(=O)c2occc2)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)C(=O)c1ccco1
• InChI: InChI=1S/C18H23N3O6/c22-16(14-3-1-8-26-14)17(23)20-11-13-15(12-20)27-18(24)21(13)5-2-4-19-6-9-25-10-7-19/h1,3,8,13,15H,2,4-7,9-12H2/t13-,15+/m0/s1
• InChIKey: PFTJDPYHORZBNX-DZGCQCFKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3aS,6aR)-3-[3-(morpholin-4-yl)propyl]-2-oxo-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-5-yl]-2-(furan-2-yl)ethane-1,2-dione
• IUPAC Traditional name: 1-[(3aS,6aR)-3-[3-(morpholin-4-yl)propyl]-2-oxo-tetrahydropyrrolo[3,4-d][1,3]oxazol-5-yl]-2-(furan-2-yl)ethane-1,2-dione
• Synonyms: (3aS*,6aR*)-5-[2-furyl(oxo)acetyl]-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): -0.9264087
• LogD (pH = 7.4): -0.32439077
• Log P: -0.3074383
• Molar Refractivity: 93.5375 cm^3
• Polarizability: 36.332436 Å^3
• Polar Surface Area: 92.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: -1.7
• LOG S: -1.81
• Polar Surface Area: 92.53 Å^2
• Rotatable Bonds: 6