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

• ChemBase编号: 464153
• 分子式: C16H22N2O4S2
• 平均质量: 370.48688
• 单一同位素质量: 370.10209919
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3c(SC)cccc3)CCN([C@@H]2C1)CCO
• Canonical SMILES: OCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1ccccc1SC
• InChI: InChI=1S/C16H22N2O4S2/c1-23-15-5-3-2-4-12(15)16(20)18-7-6-17(8-9-19)13-10-24(21,22)11-14(13)18/h2-5,13-14,19H,6-11H2,1H3/t13-,14+/m1/s1
• InChIKey: BMTIEBSONNEZAK-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-(2-hydroxyethyl)-4-[2-(methylsulfanyl)benzoyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-(2-hydroxyethyl)-4-[2-(methylsulfanyl)benzoyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: 2-[(4aR*,7aS*)-4-[2-(methylthio)benzoyl]-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]ethanol

理论计算性质

JChem

• Acid pKa: 15.592457
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.21981634
• LogD (pH = 7.4): -0.16439053
• Log P: -0.1636361
• 摩尔折射率: 94.9733 cm^3
• 极化性: 37.69247 Å^3
• 极化表面积: 77.92 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: 1
• Log P: 0.13
• LOG S: -3.32
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 4