(4aR,7aS)-1-(2-methoxyethyl)-4-(2-phenylethyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 630481
• 分子式: C17H26N2O3S
• 平均质量: 338.46494
• 单一同位素质量: 338.1664137
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CCN2CCc1ccccc1)CCOC
• Canonical SMILES: COCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)CCc1ccccc1
• InChI: InChI=1S/C17H26N2O3S/c1-22-12-11-19-10-9-18(8-7-15-5-3-2-4-6-15)16-13-23(20,21)14-17(16)19/h2-6,16-17H,7-14H2,1H3/t16-,17+/m0/s1
• InChIKey: RMQQNYOISQULCV-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-(2-methoxyethyl)-4-(2-phenylethyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-(2-methoxyethyl)-4-(2-phenylethyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-(2-methoxyethyl)-4-(2-phenylethyl)octahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.26056632
• LogD (pH = 7.4): 0.73138
• Log P: 0.7833388
• 摩尔折射率: 91.3915 cm^3
• 极化性: 36.97101 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.44
• LOG S: -1.04
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6