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

• ChemBase编号: 711100
• 分子式: C17H24N2O4S
• 平均质量: 352.44846
• 单一同位素质量: 352.14567826
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)COCc3ccccc3)CCN([C@@H]2C1)CC
• Canonical SMILES: CCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)COCc1ccccc1
• InChI: InChI=1S/C17H24N2O4S/c1-2-18-8-9-19(16-13-24(21,22)12-15(16)18)17(20)11-23-10-14-6-4-3-5-7-14/h3-7,15-16H,2,8-13H2,1H3/t15-,16+/m1/s1
• InChIKey: JEUQQGGHAGCAQJ-CVEARBPZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.737713
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.19205913
• LogD (pH = 7.4): -0.050898332
• Log P: -0.048766144
• 摩尔折射率: 91.0662 cm^3
• 极化性: 36.751976 Å^3
• 极化表面积: 66.92 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: 1.56
• LOG S: -3.1
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 5