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

• ChemBase编号: 489365
• 分子式: C18H22N4O3S
• 平均质量: 374.45728
• 单一同位素质量: 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

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.75901
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.4608538
• LogD (pH = 7.4): 0.59038824
• Log P: 0.5923164
• 摩尔折射率: 99.1223 cm^3
• 极化性: 39.894737 Å^3
• 极化表面积: 86.37 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.14
• LOG S: -3.36
• 极化表面积: 86.37 Å^2
• 可自由旋转的化学键: 3