(4aR,7aS)-1-(2-methylpropanoyl)-4-[2-(pyridin-3-yl)acetyl]-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 436445
• 分子式: C17H23N3O4S
• 平均质量: 365.44722
• 单一同位素质量: 365.14092723
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)C(C)C)CCN([C@H]2C1)C(=O)Cc1cnccc1
• Canonical SMILES: O=C(N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C(=O)C(C)C)Cc1cccnc1
• InChI: InChI=1S/C17H23N3O4S/c1-12(2)17(22)20-7-6-19(14-10-25(23,24)11-15(14)20)16(21)8-13-4-3-5-18-9-13/h3-5,9,12,14-15H,6-8,10-11H2,1-2H3/t14-,15+/m0/s1
• InChIKey: YKJFXINVBAWVSE-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-(2-methylpropanoyl)-4-[2-(pyridin-3-yl)acetyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-(2-methylpropanoyl)-4-[2-(pyridin-3-yl)acetyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-isobutyryl-4-(3-pyridinylacetyl)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): -0.94987607
• LogD (pH = 7.4): -0.8699887
• Log P: -0.8688418
• 摩尔折射率: 91.2892 cm^3
• 极化性: 36.730713 Å^3
• 极化表面积: 87.65 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: -0.52
• LOG S: -1.43
• 极化表面积: 87.65 Å^2
• 可自由旋转的化学键: 3