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

• ChemBase编号: 354040
• 分子式: C13H25N3O4S
• 平均质量: 319.4203
• 单一同位素质量: 319.1565773
• SMILES: S1(=O)(=O)C[C@@H]2[C@H](C1)N(CCN2CC(=O)N(C)C)CCOC
• Canonical SMILES: COCCN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)CC(=O)N(C)C
• InChI: InChI=1S/C13H25N3O4S/c1-14(2)13(17)8-16-5-4-15(6-7-20-3)11-9-21(18,19)10-12(11)16/h11-12H,4-10H2,1-3H3/t11-,12+/m0/s1
• InChIKey: VQZNHEKJYJRLIR-NWDGAFQWSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4aR,7aS)-4-(2-methoxyethyl)-6,6-dioxo-octahydro-6λ^6-thieno[3,4-b]piperazin-1-yl]-N,N-dimethylacetamide
• IUPAC传统名: 2-[(4aR,7aS)-4-(2-methoxyethyl)-6,6-dioxo-hexahydro-6λ^6-thieno[3,4-b]piperazin-1-yl]-N,N-dimethylacetamide
• 别名: 2-[(4aR*,7aS*)-4-(2-methoxyethyl)-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): -2.4429362
• LogD (pH = 7.4): -2.1176233
• Log P: -2.1114028
• 摩尔折射率: 79.7241 cm^3
• 极化性: 32.414593 Å^3
• 极化表面积: 70.16 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: -1.78
• LOG S: -1.32
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 5