(8aS)-octahydropyrrolo[1,2-a]piperazine-1,4-dione

• ChemBase ID: 4110
• Molecular Formular: C7H10N2O2
• Molecular Mass: 154.1665
• Monoisotopic Mass: 154.07422757
• SMILES: O=C1CNC(=O)[C@@H]2CCCN12
• Canonical SMILES: O=C1CNC(=O)[C@H]2N1CCC2
• InChI: InChI=1S/C7H10N2O2/c10-6-4-8-7(11)5-2-1-3-9(5)6/h5H,1-4H2,(H,8,11)/t5-/m0/s1
• InChIKey: OWOHLURDBZHNGG-YFKPBYRVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8aS)-octahydropyrrolo[1,2-a]piperazine-1,4-dione
• IUPAC Traditional name: (8aS)-hexahydropyrrolo[1,2-a]piperazine-1,4-dione
• Synonyms: (8ar)-Hexahydropyrrolo[1,2-a]Pyrazine-1,4-Dione

Database IDs

• PubChem SID: 46504964; 160967542
• PubChem CID: 126154

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.351039
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.3691372
• LogD (pH = 7.4): -1.3691797
• Log P: -1.3691367
• Molar Refractivity: 37.79 cm^3
• Polarizability: 14.663719 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -1.58
• LOG S: 0.11
• Solubility (Water): 1.97e+02 g/l

PROPERTIES

Product Information

• Classification: Rare Genuine Natural Compounds

DETAILS

DrugBank - DB04541

Drug information: experimental