2-[(4aR,7aS)-6,6-dioxo-4-[2-(propan-2-yloxy)acetyl]-octahydro-6λ6-thieno[3,4-b]piperazin-1-yl]-N,N-dimethylacetamide

• ChemBase编号: 445642
• 分子式: C15H27N3O5S
• 平均质量: 361.45698
• 单一同位素质量: 361.16714198
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)COC(C)C)CCN([C@@H]2C1)CC(=O)N(C)C
• Canonical SMILES: CC(OCC(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)CC(=O)N(C)C)C
• InChI: InChI=1S/C15H27N3O5S/c1-11(2)23-8-15(20)18-6-5-17(7-14(19)16(3)4)12-9-24(21,22)10-13(12)18/h11-13H,5-10H2,1-4H3/t12-,13+/m1/s1
• InChIKey: GXWWRADUDBRGRF-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4aR,7aS)-6,6-dioxo-4-[2-(propan-2-yloxy)acetyl]-octahydro-6λ^6-thieno[3,4-b]piperazin-1-yl]-N,N-dimethylacetamide
• IUPAC传统名: 2-[(4aR,7aS)-4-(2-isopropoxyacetyl)-6,6-dioxo-hexahydro-6λ^6-thieno[3,4-b]piperazin-1-yl]-N,N-dimethylacetamide
• 别名: 2-[(4aR*,7aS*)-4-(isopropoxyacetyl)-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]-N,N-dimethylacetamide

理论计算性质

JChem

• Acid pKa: 19.741463
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.2458272
• LogD (pH = 7.4): -2.2383673
• Log P: -2.2382715
• 摩尔折射率: 88.5726 cm^3
• 极化性: 35.827614 Å^3
• 极化表面积: 87.23 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: 6
• 质子供体: 0
• Log P: -0.57
• LOG S: -2.66
• 极化表面积: 87.23 Å^2
• 可自由旋转的化学键: 5