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

• ChemBase编号: 582384
• 分子式: C18H28N2O4S
• 平均质量: 368.49092
• 单一同位素质量: 368.17697839
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)C(C)C)CCN([C@H]2C1)Cc1oc(cc1)CCC
• Canonical SMILES: CCCc1ccc(o1)CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C(=O)C(C)C
• InChI: InChI=1S/C18H28N2O4S/c1-4-5-14-6-7-15(24-14)10-19-8-9-20(18(21)13(2)3)17-12-25(22,23)11-16(17)19/h6-7,13,16-17H,4-5,8-12H2,1-3H3/t16-,17+/m0/s1
• InChIKey: OMEOWGBRQZCJBD-DLBZAZTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1879754
• LogD (pH = 7.4): 1.2382879
• Log P: 1.2389686
• 摩尔折射率: 95.7312 cm^3
• 极化性: 38.38444 Å^3
• 极化表面积: 70.83 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: 5
• 质子供体: 0
• Log P: 2.14
• LOG S: -3.71
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 5