(4aS,7aR)-1-(2,5-dimethylbenzoyl)-4-propanoyl-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 407232
• 分子式: C18H24N2O4S
• 平均质量: 364.45916
• 单一同位素质量: 364.14567826
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3c(ccc(c3)C)C)CCN([C@@H]2C1)C(=O)CC
• Canonical SMILES: CCC(=O)N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1cc(C)ccc1C
• InChI: InChI=1S/C18H24N2O4S/c1-4-17(21)19-7-8-20(16-11-25(23,24)10-15(16)19)18(22)14-9-12(2)5-6-13(14)3/h5-6,9,15-16H,4,7-8,10-11H2,1-3H3/t15-,16+/m1/s1
• InChIKey: BHYGILBYKRUSGH-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(2,5-dimethylbenzoyl)-4-propanoyl-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(2,5-dimethylbenzoyl)-4-propanoyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-(2,5-dimethylbenzoyl)-4-propionyloctahydrothieno[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): 0.85252136
• LogD (pH = 7.4): 0.8525217
• Log P: 0.8525217
• 摩尔折射率: 94.9026 cm^3
• 极化性: 37.238552 Å^3
• 极化表面积: 74.76 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.54
• LOG S: -2.32
• 极化表面积: 74.76 Å^2
• 可自由旋转的化学键: 2