(4aS,7aR)-1-(2-hydroxyacetyl)-4-[(5-methylfuran-2-yl)methyl]-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 527885
• 分子式: C14H20N2O5S
• 平均质量: 328.384
• 单一同位素质量: 328.10929275
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)CO)CCN([C@@H]2C1)Cc1oc(cc1)C
• Canonical SMILES: OCC(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1ccc(o1)C
• InChI: InChI=1S/C14H20N2O5S/c1-10-2-3-11(21-10)6-15-4-5-16(14(18)7-17)13-9-22(19,20)8-12(13)15/h2-3,12-13,17H,4-9H2,1H3/t12-,13+/m1/s1
• InChIKey: ZFJCSVKATXWKFX-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(2-hydroxyacetyl)-4-[(5-methylfuran-2-yl)methyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(2-hydroxyacetyl)-4-[(5-methylfuran-2-yl)methyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: 2-[(4aS*,7aR*)-4-[(5-methyl-2-furyl)methyl]-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]-2-oxoethanol

理论计算性质

JChem

• Acid pKa: 13.630501
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8381689
• LogD (pH = 7.4): -1.7895494
• Log P: -1.7888926
• 摩尔折射率: 79.107 cm^3
• 极化性: 31.729929 Å^3
• 极化表面积: 91.06 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.59
• LOG S: -2.4
• 极化表面积: 91.06 Å^2
• 可自由旋转的化学键: 3