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

• ChemBase ID: 189969
• Molecular Formular: C14H15ClN2O2
• Molecular Mass: 278.7341
• Monoisotopic Mass: 278.08220541
• SMILES: N1(C(=O)[C@H]2N(C(=O)C1)CCC2)Cc1c(Cl)cccc1
• Canonical SMILES: O=C1N(CC(=O)N2[C@H]1CCC2)Cc1ccccc1Cl
• InChI: InChI=1S/C14H15ClN2O2/c15-11-5-2-1-4-10(11)8-16-9-13(18)17-7-3-6-12(17)14(16)19/h1-2,4-5,12H,3,6-9H2/t12-/m0/s1
• InChIKey: IBBIHBWUMMZDBA-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164245879
• PubChem CID: 6953603

CALCULATED PROPERTIES

• Acid pKa: 19.229824
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.1830572
• LogD (pH = 7.4): 1.1830572
• Log P: 1.1830572
• Molar Refractivity: 72.1041 cm^3
• Polarizability: 27.924063 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