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

• ChemBase编号: 762148
• 分子式: C15H20N2O5S2
• 平均质量: 372.4597
• 单一同位素质量: 372.08136375
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3sc(cc3)C(=O)C)CCN([C@@H]2C1)CCO
• Canonical SMILES: OCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1ccc(s1)C(=O)C
• InChI: InChI=1S/C15H20N2O5S2/c1-10(19)13-2-3-14(23-13)15(20)17-5-4-16(6-7-18)11-8-24(21,22)9-12(11)17/h2-3,11-12,18H,4-9H2,1H3/t11-,12+/m1/s1
• InChIKey: MAHGPXXWJVLHMO-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(5-acetylthiophene-2-carbonyl)-4-(2-hydroxyethyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(5-acetylthiophene-2-carbonyl)-4-(2-hydroxyethyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: 1-(5-{[(4aS*,7aR*)-4-(2-hydroxyethyl)-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]carbonyl}-2-thienyl)ethanone

理论计算性质

JChem

• Acid pKa: 14.63425
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.1929132
• LogD (pH = 7.4): -1.1889359
• Log P: -1.188885
• 摩尔折射率: 89.2912 cm^3
• 极化性: 35.348633 Å^3
• 极化表面积: 94.99 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: -0.61
• LOG S: -2.71
• 极化表面积: 94.99 Å^2
• 可自由旋转的化学键: 4