(4aR,7aS)-1-ethyl-4-[4-(1H-pyrazol-3-yl)benzoyl]-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase ID: 489365
• Molecular Formular: C18H22N4O3S
• Molecular Mass: 374.45728
• Monoisotopic Mass: 374.14126158
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3ccc(c4n[nH]cc4)cc3)CCN([C@@H]2C1)CC
• Canonical SMILES: CCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1ccc(cc1)c1n[nH]cc1
• InChI: InChI=1S/C18H22N4O3S/c1-2-21-9-10-22(17-12-26(24,25)11-16(17)21)18(23)14-5-3-13(4-6-14)15-7-8-19-20-15/h3-8,16-17H,2,9-12H2,1H3,(H,19,20)/t16-,17+/m1/s1
• InChIKey: YEYYMMXLXFDZQV-SJORKVTESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.75901
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.4608538
• LogD (pH = 7.4): 0.59038824
• Log P: 0.5923164
• Molar Refractivity: 99.1223 cm^3
• Polarizability: 39.894737 Å^3
• Polar Surface Area: 86.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.14
• LOG S: -3.36
• Polar Surface Area: 86.37 Å^2
• Rotatable Bonds: 3