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

• ChemBase编号: 540117
• 分子式: C16H26N4O3S
• 平均质量: 354.46764
• 单一同位素质量: 354.17256171
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)CCCn3nc(cc3C)C)CCN([C@@H]2C1)C
• Canonical SMILES: CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)CCCn1nc(cc1C)C
• InChI: InChI=1S/C16H26N4O3S/c1-12-9-13(2)20(17-12)6-4-5-16(21)19-8-7-18(3)14-10-24(22,23)11-15(14)19/h9,14-15H,4-8,10-11H2,1-3H3/t14-,15+/m1/s1
• InChIKey: URAKHKZHEIRSOQ-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-[4-(3,5-dimethyl-1H-pyrazol-1-yl)butanoyl]-4-methyl-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-[4-(3,5-dimethylpyrazol-1-yl)butanoyl]-4-methyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-[4-(3,5-dimethyl-1H-pyrazol-1-yl)butanoyl]-4-methyloctahydrothieno[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): -1.112072
• LogD (pH = 7.4): -0.9985317
• Log P: -0.99688536
• 摩尔折射率: 102.8495 cm^3
• 极化性: 36.420277 Å^3
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.37
• LOG S: -2.1
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 4