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

• ChemBase编号: 441850
• 分子式: C17H26N4O4S
• 平均质量: 382.47774
• 单一同位素质量: 382.16747633
• SMILES: S1(=O)(=O)C[C@H]2[C@H](N(C(=O)C)CCN2C(=O)Cn2nc(c(c2C)CC)C)C1
• Canonical SMILES: CCc1c(C)nn(c1C)CC(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C(=O)C
• InChI: InChI=1S/C17H26N4O4S/c1-5-14-11(2)18-21(12(14)3)8-17(23)20-7-6-19(13(4)22)15-9-26(24,25)10-16(15)20/h15-16H,5-10H2,1-4H3/t15-,16+/m1/s1
• InChIKey: WKRRAVDBVGTEQT-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-acetyl-4-[2-(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)acetyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-acetyl-4-[2-(4-ethyl-3,5-dimethylpyrazol-1-yl)acetyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-acetyl-4-[(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)acetyl]octahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.3398224
• LogD (pH = 7.4): -1.337702
• Log P: -1.3376749
• 摩尔折射率: 107.3085 cm^3
• 极化性: 37.92367 Å^3
• 极化表面积: 92.58 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: 0
• Log P: 0.38
• LOG S: -2.31
• 极化表面积: 92.58 Å^2
• 可自由旋转的化学键: 3