2-[(4aS,7aR)-6,6-dioxo-4-(pyridine-2-carbonyl)-octahydro-6λ6-thieno[3,4-b]piperazin-1-yl]-2-oxoacetamide

• ChemBase ID: 453636
• Molecular Formular: C14H16N4O5S
• Molecular Mass: 352.36564
• Monoisotopic Mass: 352.08414063
• SMILES: S1(=O)(=O)C[C@@H]2[C@@H](N(C(=O)C(=O)N)CCN2C(=O)c2ncccc2)C1
• Canonical SMILES: NC(=O)C(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C(=O)c1ccccn1
• InChI: InChI=1S/C14H16N4O5S/c15-12(19)14(21)18-6-5-17(10-7-24(22,23)8-11(10)18)13(20)9-3-1-2-4-16-9/h1-4,10-11H,5-8H2,(H2,15,19)/t10-,11+/m1/s1
• InChIKey: OMXYXOIPLGMNHQ-MNOVXSKESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4aS,7aR)-6,6-dioxo-4-(pyridine-2-carbonyl)-octahydro-6λ^6-thieno[3,4-b]piperazin-1-yl]-2-oxoacetamide
• IUPAC Traditional name: 2-[(4aS,7aR)-6,6-dioxo-4-(pyridine-2-carbonyl)-hexahydro-6λ^6-thieno[3,4-b]piperazin-1-yl]-2-oxoacetamide
• Synonyms: 2-[(4aS*,7aR*)-6,6-dioxido-4-(2-pyridinylcarbonyl)hexahydrothieno[3,4-b]pyrazin-1(2H)-yl]-2-oxoacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.00252
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.5540426
• LogD (pH = 7.4): -2.5540266
• Log P: -2.5540276
• Molar Refractivity: 81.2815 cm^3
• Polarizability: 32.360634 Å^3
• Polar Surface Area: 130.74 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -3.42
• LOG S: -0.16
• Polar Surface Area: 130.74 Å^2
• Rotatable Bonds: 2