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

• ChemBase ID: 331497
• Molecular Formular: C17H23N3O5
• Molecular Mass: 349.38162
• Monoisotopic Mass: 349.16377085
• SMILES: N1(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)c1ccco1
• InChI: InChI=1S/C17H23N3O5/c21-16(14-3-1-8-24-14)19-11-13-15(12-19)25-17(22)20(13)5-2-4-18-6-9-23-10-7-18/h1,3,8,13,15H,2,4-7,9-12H2/t13-,15+/m0/s1
• InChIKey: YKYRYWOKBIJVOG-DZGCQCFKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aR)-5-(furan-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-(furan-2-carbonyl)-3-[3-(morpholin-4-yl)propyl]-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
• Synonyms: (3aS*,6aR*)-5-(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): -1.391594
• LogD (pH = 7.4): -0.24609528
• Log P: -0.16709706
• Molar Refractivity: 88.596 cm^3
• Polarizability: 34.18761 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: -0.46
• LOG S: -2.67
• Polar Surface Area: 75.46 Å^2
• Rotatable Bonds: 5