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

• ChemBase编号: 673622
• 分子式: C17H24N2O3S2
• 平均质量: 368.51406
• 单一同位素质量: 368.12283464
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)Cc3cc(SC)ccc3)CCN([C@@H]2C1)CC
• Canonical SMILES: CCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)Cc1cccc(c1)SC
• InChI: InChI=1S/C17H24N2O3S2/c1-3-18-7-8-19(16-12-24(21,22)11-15(16)18)17(20)10-13-5-4-6-14(9-13)23-2/h4-6,9,15-16H,3,7-8,10-12H2,1-2H3/t15-,16+/m1/s1
• InChIKey: UPOKGIJDAXXMKG-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-ethyl-4-{2-[3-(methylsulfanyl)phenyl]acetyl}-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-ethyl-4-{2-[3-(methylsulfanyl)phenyl]acetyl}-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-ethyl-4-{[3-(methylthio)phenyl]acetyl}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): 0.6804747
• LogD (pH = 7.4): 0.8605836
• Log P: 0.86343926
• 摩尔折射率: 97.481 cm^3
• 极化性: 39.087486 Å^3
• 极化表面积: 57.69 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: 4
• 质子供体: 0
• Log P: 1.7
• LOG S: -3.34
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 4