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

• ChemBase编号: 585699
• 分子式: C20H26N2O3S
• 平均质量: 374.49704
• 单一同位素质量: 374.1664137
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CCN2Cc1cc(c2oc(cc2)C)ccc1)CC
• Canonical SMILES: CCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1cccc(c1)c1ccc(o1)C
• InChI: InChI=1S/C20H26N2O3S/c1-3-21-9-10-22(19-14-26(23,24)13-18(19)21)12-16-5-4-6-17(11-16)20-8-7-15(2)25-20/h4-8,11,18-19H,3,9-10,12-14H2,1-2H3/t18-,19+/m1/s1
• InChIKey: QTISXSYYOZTMDP-MOPGFXCFSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-ethyl-4-{[3-(5-methylfuran-2-yl)phenyl]methyl}-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-ethyl-4-{[3-(5-methylfuran-2-yl)phenyl]methyl}-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-ethyl-4-[3-(5-methyl-2-furyl)benzyl]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): 0.82271105
• LogD (pH = 7.4): 1.7606807
• Log P: 1.8054944
• 摩尔折射率: 103.0184 cm^3
• 极化性: 42.248627 Å^3
• 极化表面积: 53.76 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: 5
• 质子供体: 0
• Log P: 2.41
• LOG S: -2.98
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 4