5-[(1S,5R)-bicyclo[3.2.1]oct-2-en-3-yl]-5-ethyl-1,3-diazinane-2,4,6-trione

• ChemBase ID: 130325
• Molecular Formular: C14H18N2O3
• Molecular Mass: 262.30432
• Monoisotopic Mass: 262.13174245
• SMILES: O=C1NC(=O)NC(=O)C1(CC)C1=C[C@@H]2C[C@H](C1)CC2
• Canonical SMILES: CCC1(C(=O)NC(=O)NC1=O)C1=C[C@@H]2C[C@H](C1)CC2
• InChI: InChI=1S/C14H18N2O3/c1-2-14(11(17)15-13(19)16-12(14)18)10-6-8-3-4-9(5-8)7-10/h6,8-9H,2-5,7H2,1H3,(H2,15,16,17,18,19)/t8-,9+/m0/s1
• InChIKey: MKELYWOVSPVORM-DTWKUNHWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(1S,5R)-bicyclo[3.2.1]oct-2-en-3-yl]-5-ethyl-1,3-diazinane-2,4,6-trione
• IUPAC Traditional name: reposal
• Synonyms: Reposal; 5-Ethyl-5-(bicyclo(3.2.1)octenyl)barbituric acid; Reposal

Database IDs

• CAS Number: 3625-25-0
• PubChem SID: 162224604
• PubChem CID: 23424090; 19254
• ATC CODE: N05CA12
• CHEMBL: 505851
• Chemspider ID: 10468690
• Wikipedia Title: Reposal

CALCULATED PROPERTIES

• Acid pKa: 8.140075
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.5778445
• LogD (pH = 7.4): 1.5071293
• Log P: 1.5788268
• Molar Refractivity: 68.9467 cm^3
• Polarizability: 26.623905 Å^3
• Polar Surface Area: 75.27 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true