(7R,8aS)-7-amino-octahydropyrrolo[1,2-a]piperazine-1,4-dione

• ChemBase ID: 309094
• Molecular Formular: C7H11N3O2
• Molecular Mass: 169.18114
• Monoisotopic Mass: 169.08512661
• SMILES: N12[C@H](C(=O)NCC1=O)C[C@H](C2)N
• Canonical SMILES: N[C@@H]1C[C@@H]2N(C1)C(=O)CNC2=O
• InChI: InChI=1S/C7H11N3O2/c8-4-1-5-7(12)9-2-6(11)10(5)3-4/h4-5H,1-3,8H2,(H,9,12)/t4-,5+/m1/s1
• InChIKey: SBUFSQQFFUNNMJ-UHNVWZDZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (7R,8aS)-7-amino-octahydropyrrolo[1,2-a]piperazine-1,4-dione
• IUPAC Traditional name: (7R,8aS)-7-amino-hexahydropyrrolo[1,2-a]piperazine-1,4-dione
• Synonyms: (7R,8aS)-7-aminohexahydropyrrolo[1,2-a]pyrazine-1,4-dione

Database IDs

• CAS Number: 1256636-25-5
• MDL Number: MFCD18381896

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -5.563223
• LogD (pH = 7.4): -4.3607545
• Log P: -2.623716
• Molar Refractivity: 40.7654 cm^3
• Polarizability: 16.191713 Å^3
• Polar Surface Area: 75.43 Å^2