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

• ChemBase编号: 656471
• 分子式: C15H21N3O3S2
• 平均质量: 355.47554
• 单一同位素质量: 355.10243355
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)CSc3ccncc3)CCN([C@@H]2C1)CC
• Canonical SMILES: CCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)CSc1ccncc1
• InChI: InChI=1S/C15H21N3O3S2/c1-2-17-7-8-18(14-11-23(20,21)10-13(14)17)15(19)9-22-12-3-5-16-6-4-12/h3-6,13-14H,2,7-11H2,1H3/t13-,14+/m1/s1
• InChIKey: PEJOEVVVZIKVPJ-KGLIPLIRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.77163
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.020154
• LogD (pH = 7.4): -0.82812494
• Log P: -0.82533205
• 摩尔折射率: 90.2487 cm^3
• 极化性: 36.38132 Å^3
• 极化表面积: 70.58 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: 0.2
• LOG S: -3.27
• 极化表面积: 70.58 Å^2
• 可自由旋转的化学键: 4