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

• ChemBase编号: 325122
• 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)CC)CCN([C@H]2C1)Cc1c(n(nc1C)CC)C
• Canonical SMILES: CCC(=O)N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1c(C)nn(c1C)CC
• InChI: InChI=1S/C17H28N4O3S/c1-5-17(22)20-8-7-19(15-10-25(23,24)11-16(15)20)9-14-12(3)18-21(6-2)13(14)4/h15-16H,5-11H2,1-4H3/t15-,16+/m0/s1
• InChIKey: HDNSUEBOPXZAJW-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-propanoyl-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-4-propanoyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-propionyloctahydrothieno[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): -0.49187285
• LogD (pH = 7.4): -0.41636902
• Log P: -0.4153172
• 摩尔折射率: 107.8843 cm^3
• 极化性: 38.172184 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: 0.51
• LOG S: -2.32
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 4