1,3-bis[(2-oxopyrrolidin-1-yl)methyl]urea

• ChemBase ID: 127809
• Molecular Formular: C11H18N4O3
• Molecular Mass: 254.28562
• Monoisotopic Mass: 254.13789046
• SMILES: O=C(NCN1C(=O)CCC1)NCN1C(=O)CCC1
• Canonical SMILES: O=C(NCN1CCCC1=O)NCN1CCCC1=O
• InChI: InChI=1S/C11H18N4O3/c16-9-3-1-5-14(9)7-12-11(18)13-8-15-6-2-4-10(15)17/h1-8H2,(H2,12,13,18)
• InChIKey: WMKONRFEZGAHTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-bis[(2-oxopyrrolidin-1-yl)methyl]urea
• IUPAC Traditional name: imuracetam
• Synonyms: Imuracetam

Database IDs

• CAS Number: 67542-41-0
• PubChem SID: 162222127
• PubChem CID: 163319
• Chemspider ID: 143327
• Wikipedia Title: Imuracetam

CALCULATED PROPERTIES

• Acid pKa: 14.349243
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.7511963
• LogD (pH = 7.4): -1.7511963
• Log P: -1.7511961
• Molar Refractivity: 62.9262 cm^3
• Polarizability: 24.422407 Å^3
• Polar Surface Area: 81.75 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true