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

• ChemBase编号: 732601
• 分子式: C15H22N2O5S2
• 平均质量: 374.47558
• 单一同位素质量: 374.09701381
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3sc(cc3)COC)CCN([C@@H]2C1)CCO
• Canonical SMILES: COCc1ccc(s1)C(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)CCO
• InChI: InChI=1S/C15H22N2O5S2/c1-22-8-11-2-3-14(23-11)15(19)17-5-4-16(6-7-18)12-9-24(20,21)10-13(12)17/h2-3,12-13,18H,4-10H2,1H3/t12-,13+/m1/s1
• InChIKey: PDLKEHJOXXPUCU-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-(2-hydroxyethyl)-4-[5-(methoxymethyl)thiophene-2-carbonyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-(2-hydroxyethyl)-4-[5-(methoxymethyl)thiophene-2-carbonyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: 2-[(4aR*,7aS*)-4-{[5-(methoxymethyl)-2-thienyl]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): -0.89550674
• LogD (pH = 7.4): -0.8710762
• Log P: -0.87075573
• 摩尔折射率: 90.4555 cm^3
• 极化性: 35.95514 Å^3
• 极化表面积: 87.15 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: -0.5
• LOG S: -2.81
• 极化表面积: 87.15 Å^2
• 可自由旋转的化学键: 5