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

• ChemBase编号: 572024
• 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)CC)CCN([C@H]2C1)Cc1c(n(nc1C)C)C
• Canonical SMILES: CCC(=O)N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1c(C)nn(c1C)C
• InChI: InChI=1S/C16H26N4O3S/c1-5-16(21)20-7-6-19(14-9-24(22,23)10-15(14)20)8-13-11(2)17-18(4)12(13)3/h14-15H,5-10H2,1-4H3/t14-,15+/m0/s1
• InChIKey: GICBTWHMGTTYFB-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-propanoyl-4-[(trimethyl-1H-pyrazol-4-yl)methyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-propanoyl-4-[(trimethylpyrazol-4-yl)methyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-propionyl-4-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]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): -0.8552938
• LogD (pH = 7.4): -0.7732767
• Log P: -0.7721252
• 摩尔折射率: 103.1357 cm^3
• 极化性: 36.339592 Å^3
• 极化表面积: 75.51 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: -0.02
• LOG S: -3.08
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 3