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

• ChemBase编号: 860425
• 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)CCc3c(n(nc3C)C)C)CCN([C@@H]2C1)C
• Canonical SMILES: CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)CCc1c(C)nn(c1C)C
• InChI: InChI=1S/C16H26N4O3S/c1-11-13(12(2)19(4)17-11)5-6-16(21)20-8-7-18(3)14-9-24(22,23)10-15(14)20/h14-15H,5-10H2,1-4H3/t14-,15+/m1/s1
• InChIKey: YFDVXGBZQSCFKH-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-methyl-4-[3-(trimethyl-1H-pyrazol-4-yl)propanoyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-methyl-4-[3-(trimethylpyrazol-4-yl)propanoyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-methyl-4-[3-(1,3,5-trimethyl-1H-pyrazol-4-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): -1.0328709
• LogD (pH = 7.4): -0.9198652
• Log P: -0.91822565
• 摩尔折射率: 103.2191 cm^3
• 极化性: 36.341278 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: 0.07
• LOG S: -3.15
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 3