(4aR,7aS)-1-ethyl-4-[(3-phenoxyphenyl)methyl]-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 495453
• 分子式: C21H26N2O3S
• 平均质量: 386.50774
• 单一同位素质量: 386.1664137
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CCN2Cc1cc(Oc2ccccc2)ccc1)CC
• Canonical SMILES: CCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1cccc(c1)Oc1ccccc1
• InChI: InChI=1S/C21H26N2O3S/c1-2-22-11-12-23(21-16-27(24,25)15-20(21)22)14-17-7-6-10-19(13-17)26-18-8-4-3-5-9-18/h3-10,13,20-21H,2,11-12,14-16H2,1H3/t20-,21+/m1/s1
• InChIKey: DXIVMZBVNQUSMW-RTWAWAEBSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-ethyl-4-[(3-phenoxyphenyl)methyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-ethyl-4-[(3-phenoxyphenyl)methyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-ethyl-4-(3-phenoxybenzyl)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): 1.5059055
• LogD (pH = 7.4): 2.3629355
• Log P: 2.3987482
• 摩尔折射率: 106.5824 cm^3
• 极化性: 42.9948 Å^3
• 极化表面积: 49.85 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: 2.87
• LOG S: -3.46
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5