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

• ChemBase编号: 740165
• 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)CSc3ncccc3)CCN([C@@H]2C1)CCO
• Canonical SMILES: OCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)CSc1ccccn1
• InChI: InChI=1S/C15H21N3O4S2/c19-8-7-17-5-6-18(13-11-24(21,22)10-12(13)17)15(20)9-23-14-3-1-2-4-16-14/h1-4,12-13,19H,5-11H2/t12-,13+/m1/s1
• InChIKey: RRBMQDVJBKPATN-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-(2-hydroxyethyl)-4-[2-(pyridin-2-ylsulfanyl)acetyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-(2-hydroxyethyl)-4-[2-(pyridin-2-ylsulfanyl)acetyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: 2-[(4aR*,7aS*)-6,6-dioxido-4-[(pyridin-2-ylthio)acetyl]hexahydrothieno[3,4-b]pyrazin-1(2H)-yl]ethanol

理论计算性质

JChem

• Acid pKa: 15.592129
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.3203739
• LogD (pH = 7.4): -1.2783443
• Log P: -1.2777845
• 摩尔折射率: 92.1059 cm^3
• 极化性: 37.053127 Å^3
• 极化表面积: 90.81 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: 6
• 质子供体: 1
• Log P: -0.1
• LOG S: -3.13
• 极化表面积: 90.81 Å^2
• 可自由旋转的化学键: 5