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

• ChemBase编号: 526380
• 分子式: C17H26N2O5S
• 平均质量: 370.46374
• 单一同位素质量: 370.15624294
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)COC(C)C)CCN([C@@H]2C1)Cc1oc(cc1)C
• Canonical SMILES: CC(OCC(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1ccc(o1)C)C
• InChI: InChI=1S/C17H26N2O5S/c1-12(2)23-9-17(20)19-7-6-18(8-14-5-4-13(3)24-14)15-10-25(21,22)11-16(15)19/h4-5,12,15-16H,6-11H2,1-3H3/t15-,16+/m1/s1
• InChIKey: FUQSONTZGONUCV-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-[(5-methylfuran-2-yl)methyl]-4-[2-(propan-2-yloxy)acetyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(2-isopropoxyacetyl)-4-[(5-methylfuran-2-yl)methyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-(isopropoxyacetyl)-4-[(5-methyl-2-furyl)methyl]octahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• Acid pKa: 19.741463
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.42165935
• LogD (pH = 7.4): -0.3730396
• Log P: -0.37238315
• 摩尔折射率: 93.0256 cm^3
• 极化性: 37.28015 Å^3
• 极化表面积: 80.06 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: 0
• Log P: 0.92
• LOG S: -2.69
• 极化表面积: 80.06 Å^2
• 可自由旋转的化学键: 5