(4aR,7aS)-1-[(5-methylfuran-2-yl)methyl]-4-[2-(methylsulfanyl)acetyl]-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 482783
• 分子式: C15H22N2O4S2
• 平均质量: 358.47618
• 单一同位素质量: 358.10209919
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)CSC)CCN([C@@H]2C1)Cc1oc(cc1)C
• Canonical SMILES: CSCC(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1ccc(o1)C
• InChI: InChI=1S/C15H22N2O4S2/c1-11-3-4-12(21-11)7-16-5-6-17(15(18)8-22-2)14-10-23(19,20)9-13(14)16/h3-4,13-14H,5-10H2,1-2H3/t13-,14+/m1/s1
• InChIKey: TXKZZQCZPBUFOL-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-[(5-methylfuran-2-yl)methyl]-4-[2-(methylsulfanyl)acetyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-[(5-methylfuran-2-yl)methyl]-4-[2-(methylsulfanyl)acetyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-[(5-methyl-2-furyl)methyl]-4-[(methylthio)acetyl]octahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.39422536
• LogD (pH = 7.4): -0.35854435
• Log P: -0.35806996
• 摩尔折射率: 89.885 cm^3
• 极化性: 35.95604 Å^3
• 极化表面积: 70.83 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: 0.85
• LOG S: -2.54
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 4