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

• ChemBase编号: 831027
• 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]2N(C(=O)C(C)(C)C)CCN([C@H]2C1)C(=O)Cn1nccc1C
• Canonical SMILES: O=C(N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C(=O)C(C)(C)C)Cn1nccc1C
• InChI: InChI=1S/C17H26N4O4S/c1-12-5-6-18-21(12)9-15(22)19-7-8-20(16(23)17(2,3)4)14-11-26(24,25)10-13(14)19/h5-6,13-14H,7-11H2,1-4H3/t13-,14+/m0/s1
• InChIKey: OPOMGTUTRJJCBT-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-(2,2-dimethylpropanoyl)-4-[2-(5-methyl-1H-pyrazol-1-yl)acetyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-(2,2-dimethylpropanoyl)-4-[2-(5-methylpyrazol-1-yl)acetyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-(2,2-dimethylpropanoyl)-4-[(5-methyl-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): -0.6278229
• LogD (pH = 7.4): -0.6275028
• Log P: -0.6274987
• 摩尔折射率: 106.7772 cm^3
• 极化性: 38.07437 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: 0.16
• LOG S: -3.44
• 极化表面积: 92.58 Å^2
• 可自由旋转的化学键: 3