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

• ChemBase编号: 596832
• 分子式: C17H21N3O4S2
• 平均质量: 395.49634
• 单一同位素质量: 395.09734817
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)C3CC3)CCN([C@H]2C1)C(=O)CSc1ncccc1
• Canonical SMILES: O=C(N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C(=O)C1CC1)CSc1ccccn1
• InChI: InChI=1S/C17H21N3O4S2/c21-16(9-25-15-3-1-2-6-18-15)19-7-8-20(17(22)12-4-5-12)14-11-26(23,24)10-13(14)19/h1-3,6,12-14H,4-5,7-11H2/t13-,14+/m0/s1
• InChIKey: AWGFREBCYVBUID-UONOGXRCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.71489
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.58383954
• LogD (pH = 7.4): -0.5810279
• Log P: -0.5809919
• 摩尔折射率: 97.484 cm^3
• 极化性: 39.085915 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: -0.06
• LOG S: -3.34
• 极化表面积: 87.65 Å^2
• 可自由旋转的化学键: 4