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

• ChemBase编号: 404960
• 分子式: C17H28N4O3S
• 平均质量: 368.49422
• 单一同位素质量: 368.18821178
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)CCn3nc(c(c3C)C)C)CCN([C@@H]2C1)CC
• Canonical SMILES: CCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)CCn1nc(c(c1C)C)C
• InChI: InChI=1S/C17H28N4O3S/c1-5-19-8-9-20(16-11-25(23,24)10-15(16)19)17(22)6-7-21-14(4)12(2)13(3)18-21/h15-16H,5-11H2,1-4H3/t15-,16+/m1/s1
• InChIKey: MVDJIRXFWCFYLA-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-ethyl-4-[3-(trimethyl-1H-pyrazol-1-yl)propanoyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-ethyl-4-[3-(trimethylpyrazol-1-yl)propanoyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-ethyl-4-[3-(3,4,5-trimethyl-1H-pyrazol-1-yl)propanoyl]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): -0.5965493
• LogD (pH = 7.4): -0.41812286
• Log P: -0.4153172
• 摩尔折射率: 107.8843 cm^3
• 极化性: 38.17816 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: 1.15
• LOG S: -2.87
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 4