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

• ChemBase编号: 661581
• 分子式: C15H21N3O4S2
• 平均质量: 371.47494
• 单一同位素质量: 371.09734817
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3c(nccc3)SC)CCN([C@@H]2C1)CCO
• Canonical SMILES: OCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1cccnc1SC
• InChI: InChI=1S/C15H21N3O4S2/c1-23-14-11(3-2-4-16-14)15(20)18-6-5-17(7-8-19)12-9-24(21,22)10-13(12)18/h2-4,12-13,19H,5-10H2,1H3/t12-,13+/m1/s1
• InChIKey: JVBPGEPLOPMBNA-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-(2-hydroxyethyl)-4-[2-(methylsulfanyl)pyridine-3-carbonyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-(2-hydroxyethyl)-4-[2-(methylsulfanyl)pyridine-3-carbonyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: 2-[(4aR*,7aS*)-4-{[2-(methylthio)pyridin-3-yl]carbonyl}-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: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.832102
• LogD (pH = 7.4): -0.7874508
• Log P: -0.786851
• 摩尔折射率: 93.1299 cm^3
• 极化性: 36.84859 Å^3
• 极化表面积: 90.81 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: 6
• 质子供体: 1
• Log P: -0.54
• LOG S: -2.76
• 极化表面积: 90.81 Å^2
• 可自由旋转的化学键: 4