2-[(4aR,7aS)-4-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-6,6-dioxo-octahydro-6λ6-thieno[3,4-b]piperazin-1-yl]-N,N-dimethylacetamide

• ChemBase编号: 676090
• 分子式: C15H25N5O4S
• 平均质量: 371.4551
• 单一同位素质量: 371.16272531
• SMILES: S1(=O)(=O)C[C@@H]2[C@@H](N(Cc3nnc(o3)CC)CCN2CC(=O)N(C)C)C1
• Canonical SMILES: CCc1nnc(o1)CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)CC(=O)N(C)C
• InChI: InChI=1S/C15H25N5O4S/c1-4-13-16-17-14(24-13)7-19-5-6-20(8-15(21)18(2)3)12-10-25(22,23)9-11(12)19/h11-12H,4-10H2,1-3H3/t11-,12+/m0/s1
• InChIKey: NWZHRPAJTRUTGW-NWDGAFQWSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4aR,7aS)-4-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-6,6-dioxo-octahydro-6λ^6-thieno[3,4-b]piperazin-1-yl]-N,N-dimethylacetamide
• IUPAC传统名: 2-[(4aR,7aS)-4-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-6,6-dioxo-hexahydro-6λ^6-thieno[3,4-b]piperazin-1-yl]-N,N-dimethylacetamide
• 别名: 2-[(4aR*,7aS*)-4-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]-N,N-dimethylacetamide

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -2.5035968
• LogD (pH = 7.4): -2.4623
• Log P: -2.4617474
• 摩尔折射率: 92.6134 cm^3
• 极化性: 36.404037 Å^3
• 极化表面积: 99.85 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: 8
• 质子供体: 0
• Log P: -0.74
• LOG S: -2.59
• 极化表面积: 99.85 Å^2
• 可自由旋转的化学键: 5