N-(2-{8-methyl-6,9-dioxo-octahydro-1H-pyrazino[1,2-a]piperazine-2-carbonyl}thiophen-3-yl)acetamide

• ChemBase ID: 642889
• Molecular Formular: C15H18N4O4S
• Molecular Mass: 350.39282
• Monoisotopic Mass: 350.10487608
• SMILES: C12N(C(=O)CN(C1=O)C)CCN(C(=O)c1c(NC(=O)C)ccs1)C2
• Canonical SMILES: CC(=O)Nc1ccsc1C(=O)N1CCN2C(C1)C(=O)N(CC2=O)C
• InChI: InChI=1S/C15H18N4O4S/c1-9(20)16-10-3-6-24-13(10)15(23)18-4-5-19-11(7-18)14(22)17(2)8-12(19)21/h3,6,11H,4-5,7-8H2,1-2H3,(H,16,20)
• InChIKey: MECZVGZAESGJJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-{8-methyl-6,9-dioxo-octahydro-1H-pyrazino[1,2-a]piperazine-2-carbonyl}thiophen-3-yl)acetamide
• IUPAC Traditional name: N-(2-{8-methyl-6,9-dioxo-tetrahydro-1H-pyrazino[1,2-a]piperazine-2-carbonyl}thiophen-3-yl)acetamide
• Synonyms: N-{2-[(8-methyl-6,9-dioxooctahydro-2H-pyrazino[1,2-a]pyrazin-2-yl)carbonyl]-3-thienyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.07555
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.82247806
• LogD (pH = 7.4): -0.8224867
• Log P: -0.82247794
• Molar Refractivity: 87.8904 cm^3
• Polarizability: 32.60634 Å^3
• Polar Surface Area: 90.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.04
• LOG S: -3.03
• Polar Surface Area: 90.03 Å^2
• Rotatable Bonds: 2