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

• ChemBase ID: 561329
• Molecular Formular: C18H25N3O5
• Molecular Mass: 363.4082
• Monoisotopic Mass: 363.17942092
• SMILES: N1(C(=O)c2c(cco2)C)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)c1occc1C
• InChI: InChI=1S/C18H25N3O5/c1-13-3-8-25-16(13)17(22)20-11-14-15(12-20)26-18(23)21(14)5-2-4-19-6-9-24-10-7-19/h3,8,14-15H,2,4-7,9-12H2,1H3/t14-,15+/m0/s1
• InChIKey: PLWIKMRGOABASH-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.87817264
• LogD (pH = 7.4): 0.26732612
• Log P: 0.34632432
• Molar Refractivity: 93.6372 cm^3
• Polarizability: 35.94025 Å^3
• Polar Surface Area: 75.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.0
• LOG S: -3.16
• Polar Surface Area: 75.46 Å^2
• Rotatable Bonds: 5