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

• ChemBase编号: 478342
• 分子式: C17H24N2O5S
• 平均质量: 368.44786
• 单一同位素质量: 368.14059288
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)OCc3ccccc3)CCN([C@@H]2C1)CCOC
• Canonical SMILES: COCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)OCc1ccccc1
• InChI: InChI=1S/C17H24N2O5S/c1-23-10-9-18-7-8-19(16-13-25(21,22)12-15(16)18)17(20)24-11-14-5-3-2-4-6-14/h2-6,15-16H,7-13H2,1H3/t15-,16+/m1/s1
• InChIKey: CZYHGFROOABFQJ-CVEARBPZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.26585197
• LogD (pH = 7.4): 0.33983344
• Log P: 0.34086308
• 摩尔折射率: 92.5313 cm^3
• 极化性: 37.4741 Å^3
• 极化表面积: 76.15 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: 6
• 质子供体: 0
• Log P: 0.66
• LOG S: -1.44
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 6