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

• ChemBase ID: 190249
• Molecular Formular: C15H18N2O2
• Molecular Mass: 258.31562
• Monoisotopic Mass: 258.13682783
• SMILES: N1(C(=O)[C@H]2N(C(=O)C1)CCC2)Cc1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)CN1CC(=O)N2[C@H](C1=O)CCC2
• InChI: InChI=1S/C15H18N2O2/c1-11-4-6-12(7-5-11)9-16-10-14(18)17-8-2-3-13(17)15(16)19/h4-7,13H,2-3,8-10H2,1H3/t13-/m0/s1
• InChIKey: ZYCYATCPZWWOSN-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164246159
• PubChem CID: 6953619

CALCULATED PROPERTIES

• Acid pKa: 19.229973
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.0924339
• LogD (pH = 7.4): 1.0924339
• Log P: 1.0924339
• Molar Refractivity: 72.3405 cm^3
• Polarizability: 27.784435 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds