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

• ChemBase编号: 742072
• 分子式: C14H23N5O4S
• 平均质量: 357.42852
• 单一同位素质量: 357.14707524
• SMILES: S1(=O)(=O)C[C@H]2[C@H](N(CC(=O)N(C)C)CCN2Cc2nc(no2)C)C1
• Canonical SMILES: O=C(N(C)C)CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1onc(n1)C
• InChI: InChI=1S/C14H23N5O4S/c1-10-15-13(23-16-10)6-18-4-5-19(7-14(20)17(2)3)12-9-24(21,22)8-11(12)18/h11-12H,4-9H2,1-3H3/t11-,12+/m0/s1
• InChIKey: VRICSRUCKSTHKG-NWDGAFQWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -1.77126
• LogD (pH = 7.4): -1.7320634
• Log P: -1.7315401
• 摩尔折射率: 87.8607 cm^3
• 极化性: 34.57924 Å^3
• 极化表面积: 99.85 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: -1.27
• LOG S: -2.03
• 极化表面积: 99.85 Å^2
• 可自由旋转的化学键: 4