8-[3-(thiophen-3-yl)propanoyl]-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase ID: 354816
• Molecular Formular: C14H17N3O3S
• Molecular Mass: 307.36808
• Monoisotopic Mass: 307.09906242
• SMILES: C12N(C(=O)CNC1=O)CCN(C2)C(=O)CCc1cscc1
• Canonical SMILES: O=C1NCC(=O)N2C1CN(CC2)C(=O)CCc1cscc1
• InChI: InChI=1S/C14H17N3O3S/c18-12(2-1-10-3-6-21-9-10)16-4-5-17-11(8-16)14(20)15-7-13(17)19/h3,6,9,11H,1-2,4-5,7-8H2,(H,15,20)
• InChIKey: SLVCFHZZYLETEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[3-(thiophen-3-yl)propanoyl]-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC Traditional name: 8-[3-(thiophen-3-yl)propanoyl]-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• Synonyms: 8-[3-(3-thienyl)propanoyl]tetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.1962385
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.6415706
• LogD (pH = 7.4): -0.6416313
• Log P: -0.6415698
• Molar Refractivity: 76.999 cm^3
• Polarizability: 29.672758 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.1
• LOG S: -2.83
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 3