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

• ChemBase编号: 364099
• 分子式: C17H25N3O3S
• 平均质量: 351.4637
• 单一同位素质量: 351.16166268
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3ccc(N(C)C)cc3)CCN([C@@H]2C1)CC
• Canonical SMILES: CCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1ccc(cc1)N(C)C
• InChI: InChI=1S/C17H25N3O3S/c1-4-19-9-10-20(16-12-24(22,23)11-15(16)19)17(21)13-5-7-14(8-6-13)18(2)3/h5-8,15-16H,4,9-12H2,1-3H3/t15-,16+/m1/s1
• InChIKey: NMUBEIRGMONHMY-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-[4-(dimethylamino)benzoyl]-4-ethyl-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-[4-(dimethylamino)benzoyl]-4-ethyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4-{[(4aS*,7aR*)-4-ethyl-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]carbonyl}phenyl)dimethylamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.20770825
• LogD (pH = 7.4): 0.36077067
• Log P: 0.3631006
• 摩尔折射率: 95.0993 cm^3
• 极化性: 36.9779 Å^3
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.66
• LOG S: -2.33
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 3