8-[(5-ethylthiophen-2-yl)sulfonyl]-2-methyl-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase ID: 579934
• Molecular Formular: C14H19N3O4S2
• Molecular Mass: 357.44836
• Monoisotopic Mass: 357.0816981
• SMILES: S(=O)(=O)(c1sc(cc1)CC)N1CC2N(C(=O)CN(C2=O)C)CC1
• Canonical SMILES: CCc1ccc(s1)S(=O)(=O)N1CCN2C(C1)C(=O)N(CC2=O)C
• InChI: InChI=1S/C14H19N3O4S2/c1-3-10-4-5-13(22-10)23(20,21)16-6-7-17-11(8-16)14(19)15(2)9-12(17)18/h4-5,11H,3,6-9H2,1-2H3
• InChIKey: UWBNZPBPOTUGCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[(5-ethylthiophen-2-yl)sulfonyl]-2-methyl-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC Traditional name: 8-(5-ethylthiophen-2-ylsulfonyl)-2-methyl-tetrahydro-3H-pyrazino[1,2-a]piperazine-1,4-dione
• Synonyms: 8-[(5-ethyl-2-thienyl)sulfonyl]-2-methyltetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.01647
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.16918817
• LogD (pH = 7.4): 0.16918817
• Log P: 0.16918817
• Molar Refractivity: 85.063 cm^3
• Polarizability: 33.752773 Å^3
• Polar Surface Area: 78.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.79
• LOG S: -3.34
• Polar Surface Area: 78.0 Å^2
• Rotatable Bonds: 2