(4aR,7aS)-1-ethyl-4-[3-(5-methylfuran-2-yl)-1H-pyrazole-5-carbonyl]-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 781280
• 分子式: C17H22N4O4S
• 平均质量: 378.44598
• 单一同位素质量: 378.1361762
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3cc(n[nH]3)c3oc(cc3)C)CCN([C@@H]2C1)CC
• Canonical SMILES: CCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1[nH]nc(c1)c1ccc(o1)C
• InChI: InChI=1S/C17H22N4O4S/c1-3-20-6-7-21(15-10-26(23,24)9-14(15)20)17(22)13-8-12(18-19-13)16-5-4-11(2)25-16/h4-5,8,14-15H,3,6-7,9-10H2,1-2H3,(H,18,19)/t14-,15+/m1/s1
• InChIKey: AHGPHRWPXWBGER-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-ethyl-4-[3-(5-methylfuran-2-yl)-1H-pyrazole-5-carbonyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-ethyl-4-[5-(5-methylfuran-2-yl)-2H-pyrazole-3-carbonyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-ethyl-4-{[3-(5-methyl-2-furyl)-1H-pyrazol-5-yl]carbonyl}octahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• Acid pKa: 8.659337
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.33832195
• LogD (pH = 7.4): -0.25213796
• Log P: -0.2278745
• 摩尔折射率: 96.5404 cm^3
• 极化性: 38.588676 Å^3
• 极化表面积: 99.51 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: 6
• 质子供体: 1
• Log P: -0.18
• LOG S: -3.12
• 极化表面积: 99.51 Å^2
• 可自由旋转的化学键: 3