2',3'-dihydro-1'H-spiro[pyrrolidine-3,4'-pyrrolo[1,2-a]pyrazine]-1',2,3',5-tetrone

• ChemBase ID: 129236
• Molecular Formular: C10H7N3O4
• Molecular Mass: 233.18028
• Monoisotopic Mass: 233.04365572
• SMILES: C1C(=O)NC(=O)C21C(=O)NC(=O)c1cccn21
• Canonical SMILES: O=C1NC(=O)C2(C1)C(=O)NC(=O)c1n2ccc1
• InChI: InChI=1S/C10H7N3O4/c14-6-4-10(8(16)11-6)9(17)12-7(15)5-2-1-3-13(5)10/h1-3H,4H2,(H,11,14,16)(H,12,15,17)
• InChIKey: NINHKRHIVCXCNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2',3'-dihydro-1'H-spiro[pyrrolidine-3,4'-pyrrolo[1,2-a]pyrazine]-1',2,3',5-tetrone
• IUPAC Traditional name: 2'H-spiro[pyrrolidine-3,4'-pyrrolo[1,2-a]pyrazine]-1',2,3',5-tetrone
• Synonyms: Ranirestat

Database IDs

• CAS Number: 147254-64-6
• PubChem SID: 162223530
• PubChem CID: 153948; 10775974
• Wikipedia Title: Ranirestat

CALCULATED PROPERTIES

• Acid pKa: 8.648845
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.0730044
• LogD (pH = 7.4): -1.096524
• Log P: -1.0723318
• Molar Refractivity: 53.1494 cm^3
• Polarizability: 20.206427 Å^3
• Polar Surface Area: 97.27 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true