(4aS,7aS)-4-methyl-octahydropyrrolo[3,4-b]morpholin-3-one

• ChemBase ID: 310111
• Molecular Formular: C7H12N2O2
• Molecular Mass: 156.18238
• Monoisotopic Mass: 156.08987763
• SMILES: N1([C@@H]2[C@@H](OCC1=O)CNC2)C
• Canonical SMILES: O=C1CO[C@@H]2[C@@H](N1C)CNC2
• InChI: InChI=1S/C7H12N2O2/c1-9-5-2-8-3-6(5)11-4-7(9)10/h5-6,8H,2-4H2,1H3/t5-,6-/m0/s1
• InChIKey: MUHXQUJVFLXNDX-WDSKDSINSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,7aS)-4-methyl-octahydropyrrolo[3,4-b]morpholin-3-one
• IUPAC Traditional name: (4aS,7aS)-4-methyl-hexahydropyrrolo[3,4-b]morpholin-3-one
• Synonyms: rac-(4aS,7aS)-4-methylhexahydropyrrolo[3,4-b][1,4]oxazin-3(2H)-one

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -4.5322266
• LogD (pH = 7.4): -3.5220606
• Log P: -1.3449769
• Molar Refractivity: 38.8395 cm^3
• Polarizability: 15.636697 Å^3
• Polar Surface Area: 41.57 Å^2