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

• ChemBase ID: 559780
• Molecular Formular: C15H18N2O2S
• Molecular Mass: 290.38062
• Monoisotopic Mass: 290.10889883
• SMILES: N12C(=O)CN(C(=O)[C@@H]1CCC2)CCSc1ccccc1
• Canonical SMILES: O=C1N(CCSc2ccccc2)CC(=O)N2[C@H]1CCC2
• InChI: InChI=1S/C15H18N2O2S/c18-14-11-16(15(19)13-7-4-8-17(13)14)9-10-20-12-5-2-1-3-6-12/h1-3,5-6,13H,4,7-11H2/t13-/m0/s1
• InChIKey: MRRZZZIGOTWBSD-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8aS)-2-[2-(phenylsulfanyl)ethyl]-octahydropyrrolo[1,2-a]piperazine-1,4-dione
• IUPAC Traditional name: (8aS)-2-[2-(phenylsulfanyl)ethyl]-tetrahydro-3H-pyrrolo[1,2-a]piperazine-1,4-dione
• Synonyms: (8aS)-2-[2-(phenylthio)ethyl]hexahydropyrrolo[1,2-a]pyrazine-1,4-dione

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 0.91
• LOG S: -2.1
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 4
• H Acceptors: 2
• H Donor: 0

JChem

• Molar Refractivity: 79.7378 cm^3
• Polarizability: 30.911037 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 19.248568
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.024792
• LogD (pH = 7.4): 1.024792
• Log P: 1.024792