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

• ChemBase编号: 555752
• 分子式: C18H23N3O4S
• 平均质量: 377.45792
• 单一同位素质量: 377.14092723
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)C3CCC3)CCN([C@H]2C1)C(=O)Cc1cnccc1
• Canonical SMILES: O=C(N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C(=O)C1CCC1)Cc1cccnc1
• InChI: InChI=1S/C18H23N3O4S/c22-17(9-13-3-2-6-19-10-13)20-7-8-21(18(23)14-4-1-5-14)16-12-26(24,25)11-15(16)20/h2-3,6,10,14-16H,1,4-5,7-9,11-12H2/t15-,16+/m0/s1
• InChIKey: JKBILPREZCKDAB-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-cyclobutanecarbonyl-4-[2-(pyridin-3-yl)acetyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-cyclobutanecarbonyl-4-[2-(pyridin-3-yl)acetyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-(cyclobutylcarbonyl)-4-(3-pyridinylacetyl)octahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.96903354
• LogD (pH = 7.4): -0.8891459
• Log P: -0.88799906
• 摩尔折射率: 94.088 cm^3
• 极化性: 37.84692 Å^3
• 极化表面积: 87.65 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 0
• Log P: -0.47
• LOG S: -1.56
• 极化表面积: 87.65 Å^2