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

• ChemBase编号: 599829
• 分子式: C18H25N3O4S
• 平均质量: 379.4738
• 单一同位素质量: 379.1565773
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)C(C)C)CCN([C@H]2C1)C(=O)CCc1cnccc1
• Canonical SMILES: O=C(N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C(=O)C(C)C)CCc1cccnc1
• InChI: InChI=1S/C18H25N3O4S/c1-13(2)18(23)21-9-8-20(15-11-26(24,25)12-16(15)21)17(22)6-5-14-4-3-7-19-10-14/h3-4,7,10,13,15-16H,5-6,8-9,11-12H2,1-2H3/t15-,16+/m0/s1
• InChIKey: RXAVLQXPKOIXQI-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-(2-methylpropanoyl)-4-[3-(pyridin-3-yl)propanoyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-(2-methylpropanoyl)-4-[3-(pyridin-3-yl)propanoyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-isobutyryl-4-[3-(3-pyridinyl)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): -0.51618534
• LogD (pH = 7.4): -0.42559534
• Log P: -0.42427316
• 摩尔折射率: 95.8902 cm^3
• 极化性: 38.563023 Å^3
• 极化表面积: 87.65 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: -0.01
• LOG S: -1.97
• 极化表面积: 87.65 Å^2
• 可自由旋转的化学键: 4