(4aR,7aS)-1-(2-hydroxyethyl)-4-[2-(methylsulfanyl)pyrimidine-5-carbonyl]-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 441561
• 分子式: C14H20N4O4S2
• 平均质量: 372.463
• 单一同位素质量: 372.09259714
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3cnc(nc3)SC)CCN([C@@H]2C1)CCO
• Canonical SMILES: OCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1cnc(nc1)SC
• InChI: InChI=1S/C14H20N4O4S2/c1-23-14-15-6-10(7-16-14)13(20)18-3-2-17(4-5-19)11-8-24(21,22)9-12(11)18/h6-7,11-12,19H,2-5,8-9H2,1H3/t11-,12+/m1/s1
• InChIKey: VJJBWFKIARFYRY-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-(2-hydroxyethyl)-4-[2-(methylsulfanyl)pyrimidine-5-carbonyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-(2-hydroxyethyl)-4-[2-(methylsulfanyl)pyrimidine-5-carbonyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: 2-[(4aR*,7aS*)-4-{[2-(methylthio)pyrimidin-5-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: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.4481833
• LogD (pH = 7.4): -1.4088852
• Log P: -1.4083605
• 摩尔折射率: 91.5836 cm^3
• 极化性: 36.018776 Å^3
• 极化表面积: 103.7 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: 7
• 质子供体: 1
• Log P: -1.23
• LOG S: -2.17
• 极化表面积: 103.7 Å^2
• 可自由旋转的化学键: 4