(3aS,6aR)-5-{furo[3,2-c]pyridin-4-yl}-3-[3-(morpholin-4-yl)propyl]-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one

• ChemBase ID: 741928
• Molecular Formular: C19H24N4O4
• Molecular Mass: 372.41826
• Monoisotopic Mass: 372.17975527
• SMILES: N1(c2c3c(occ3)ccn2)C[C@@H]2N(C(=O)O[C@@H]2C1)CCCN1CCOCC1
• Canonical SMILES: O=C1O[C@H]2[C@@H](N1CCCN1CCOCC1)CN(C2)c1nccc2c1cco2
• InChI: InChI=1S/C19H24N4O4/c24-19-23(6-1-5-21-7-10-25-11-8-21)15-12-22(13-17(15)27-19)18-14-3-9-26-16(14)2-4-20-18/h2-4,9,15,17H,1,5-8,10-13H2/t15-,17+/m0/s1
• InChIKey: BKWGQQHPGGTYEF-DOTOQJQBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aR)-5-{furo[3,2-c]pyridin-4-yl}-3-[3-(morpholin-4-yl)propyl]-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one
• IUPAC Traditional name: (3aS,6aR)-5-{furo[3,2-c]pyridin-4-yl}-3-[3-(morpholin-4-yl)propyl]-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
• Synonyms: (3aS*,6aR*)-5-furo[3,2-c]pyridin-4-yl-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): -0.28820562
• LogD (pH = 7.4): 1.0367255
• Log P: 1.1186162
• Molar Refractivity: 98.7596 cm^3
• Polarizability: 39.004276 Å^3
• Polar Surface Area: 71.28 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: 0.3
• LOG S: -2.47
• Polar Surface Area: 71.28 Å^2
• Rotatable Bonds: 5