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

• ChemBase编号: 516418
• 分子式: C18H20N2O6S
• 平均质量: 392.4262
• 单一同位素质量: 392.10420737
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)C(=O)c3occc3)CCN([C@@H]2C1)Cc1oc(cc1)C
• Canonical SMILES: Cc1ccc(o1)CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)C(=O)c1ccco1
• InChI: InChI=1S/C18H20N2O6S/c1-12-4-5-13(26-12)9-19-6-7-20(15-11-27(23,24)10-14(15)19)18(22)17(21)16-3-2-8-25-16/h2-5,8,14-15H,6-7,9-11H2,1H3/t14-,15+/m1/s1
• InChIKey: KOCYTFDHKCSFMK-CABCVRRESA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.20530108
• LogD (pH = 7.4): -0.19766301
• Log P: -0.19756475
• 摩尔折射率: 95.4077 cm^3
• 极化性: 37.644516 Å^3
• 极化表面积: 101.04 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: 0
• Log P: -0.37
• LOG S: -3.06
• 极化表面积: 101.04 Å^2
• 可自由旋转的化学键: 4