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

• ChemBase ID: 190203
• Molecular Formular: C15H18N2O2
• Molecular Mass: 258.31562
• Monoisotopic Mass: 258.13682783
• SMILES: N12C(=O)CN(C(=O)[C@@H]1CCC2)CCc1ccccc1
• Canonical SMILES: O=C1N(CCc2ccccc2)CC(=O)N2[C@H]1CCC2
• InChI: InChI=1S/C15H18N2O2/c18-14-11-16(10-8-12-5-2-1-3-6-12)15(19)13-7-4-9-17(13)14/h1-3,5-6,13H,4,7-11H2/t13-/m0/s1
• InChIKey: MVNBAVQHXXMXAO-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8aS)-2-(2-phenylethyl)-octahydropyrrolo[1,2-a]piperazine-1,4-dione
• IUPAC Traditional name: (8aS)-2-(2-phenylethyl)-tetrahydro-3H-pyrrolo[1,2-a]piperazine-1,4-dione

Database IDs

• PubChem SID: 164246113
• PubChem CID: 6953611

CALCULATED PROPERTIES

• Acid pKa: 19.250265
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.86767375
• LogD (pH = 7.4): 0.86767375
• Log P: 0.86767375
• Molar Refractivity: 72.0543 cm^3
• Polarizability: 27.862959 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds