(4aR,7aS)-1-(2-methylpropyl)-4-(1H-pyrazole-3-carbonyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase ID: 741094
• Molecular Formular: C14H22N4O3S
• Molecular Mass: 326.41448
• Monoisotopic Mass: 326.14126158
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3n[nH]cc3)CCN([C@@H]2C1)CC(C)C
• Canonical SMILES: CC(CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1n[nH]cc1)C
• InChI: InChI=1S/C14H22N4O3S/c1-10(2)7-17-5-6-18(14(19)11-3-4-15-16-11)13-9-22(20,21)8-12(13)17/h3-4,10,12-13H,5-9H2,1-2H3,(H,15,16)/t12-,13+/m1/s1
• InChIKey: XULNLJVHERCULU-OLZOCXBDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,7aS)-1-(2-methylpropyl)-4-(1H-pyrazole-3-carbonyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC Traditional name: (4aR,7aS)-1-(2-methylpropyl)-4-(1H-pyrazole-3-carbonyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• Synonyms: (4aR*,7aS*)-1-isobutyl-4-(1H-pyrazol-3-ylcarbonyl)octahydrothieno[3,4-b]pyrazine 6,6-dioxide

CALCULATED PROPERTIES

JChem

• Log P: -0.16741374
• Molar Refractivity: 82.9817 cm^3
• Polarizability: 32.71253 Å^3
• Polar Surface Area: 86.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 10.285421
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.48821267
• LogD (pH = 7.4): -0.17391233

供应商提供(Chembridge)

• Log P: -0.98
• LOG S: -2.05
• Polar Surface Area: 86.37 Å^2
• Rotatable Bonds: 3
• H Acceptors: 5
• H Donor: 1