(4aR,7aS)-1-acetyl-4-(1H-pyrazole-3-carbonyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase ID: 670271
• Molecular Formular: C12H16N4O4S
• Molecular Mass: 312.34484
• Monoisotopic Mass: 312.08922601
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3n[nH]cc3)CCN([C@@H]2C1)C(=O)C
• Canonical SMILES: CC(=O)N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1n[nH]cc1
• InChI: InChI=1S/C12H16N4O4S/c1-8(17)15-4-5-16(12(18)9-2-3-13-14-9)11-7-21(19,20)6-10(11)15/h2-3,10-11H,4-7H2,1H3,(H,13,14)/t10-,11+/m1/s1
• InChIKey: PZPADHFFGCRNGS-MNOVXSKESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,7aS)-1-acetyl-4-(1H-pyrazole-3-carbonyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC Traditional name: (4aR,7aS)-1-acetyl-4-(1H-pyrazole-3-carbonyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• Synonyms: (4aR*,7aS*)-1-acetyl-4-(1H-pyrazol-3-ylcarbonyl)octahydrothieno[3,4-b]pyrazine 6,6-dioxide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.285287
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.1848316
• LogD (pH = 7.4): -2.1853836
• Log P: -2.1848226
• Molar Refractivity: 73.5087 cm^3
• Polarizability: 28.838291 Å^3
• Polar Surface Area: 103.44 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -3.01
• LOG S: -0.22
• Polar Surface Area: 103.44 Å^2
• Rotatable Bonds: 1