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

• ChemBase编号: 400156
• 分子式: C14H25N3O5S
• 平均质量: 347.4304
• 单一同位素质量: 347.15149192
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)CCOC)CCN([C@@H]2C1)CC(=O)N(C)C
• Canonical SMILES: COCCC(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)CC(=O)N(C)C
• InChI: InChI=1S/C14H25N3O5S/c1-15(2)14(19)8-16-5-6-17(13(18)4-7-22-3)12-10-23(20,21)9-11(12)16/h11-12H,4-10H2,1-3H3/t11-,12+/m1/s1
• InChIKey: AAXCWOMQGNRBMT-NEPJUHHUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.7842214
• LogD (pH = 7.4): -2.7747636
• Log P: -2.7746418
• 摩尔折射率: 84.1046 cm^3
• 极化性: 34.002068 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: -1.28
• LOG S: -1.95
• 极化表面积: 87.23 Å^2
• 可自由旋转的化学键: 5