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

• ChemBase编号: 503117
• 分子式: C22H26N2O3S
• 平均质量: 398.51844
• 单一同位素质量: 398.1664137
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)CC(c3ccccc3)c3ccccc3)CCN([C@@H]2C1)C
• Canonical SMILES: CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)CC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C22H26N2O3S/c1-23-12-13-24(21-16-28(26,27)15-20(21)23)22(25)14-19(17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-11,19-21H,12-16H2,1H3/t20-,21+/m1/s1
• InChIKey: UOEWBYWFALTEMJ-RTWAWAEBSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(3,3-diphenylpropanoyl)-4-methyl-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(3,3-diphenylpropanoyl)-4-methyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-(3,3-diphenylpropanoyl)-4-methyloctahydrothieno[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): 1.6316808
• LogD (pH = 7.4): 1.7421982
• Log P: 1.7438059
• 摩尔折射率: 109.2181 cm^3
• 极化性: 43.784977 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: 2.84
• LOG S: -4.53
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 4