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

• ChemBase编号: 344437
• 分子式: C12H22N2O4S2
• 平均质量: 322.44408
• 单一同位素质量: 322.10209919
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)CSC)CCN([C@@H]2C1)CCOC
• Canonical SMILES: COCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)CSC
• InChI: InChI=1S/C12H22N2O4S2/c1-18-6-5-13-3-4-14(12(15)7-19-2)11-9-20(16,17)8-10(11)13/h10-11H,3-9H2,1-2H3/t10-,11+/m1/s1
• InChIKey: NWUBJCBPLVASQC-MNOVXSKESA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-(2-methoxyethyl)-4-[2-(methylsulfanyl)acetyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-(2-methoxyethyl)-4-[2-(methylsulfanyl)acetyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-(2-methoxyethyl)-4-[(methylthio)acetyl]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): -1.4452585
• LogD (pH = 7.4): -1.3900775
• Log P: -1.3893266
• 摩尔折射率: 78.7753 cm^3
• 极化性: 32.123783 Å^3
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.64
• LOG S: -2.31
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 5