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

• ChemBase编号: 576752
• 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]2N(C(=O)N(C)C)CCN([C@H]2C1)Cc1nc(no1)CC
• Canonical SMILES: CCc1noc(n1)CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C(=O)N(C)C
• InChI: InChI=1S/C14H23N5O4S/c1-4-12-15-13(23-16-12)7-18-5-6-19(14(20)17(2)3)11-9-24(21,22)8-10(11)18/h10-11H,4-9H2,1-3H3/t10-,11+/m0/s1
• InChIKey: GMTDFAAZJYRYFW-WDEREUQCSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-4-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-N,N-dimethyl-6,6-dioxo-octahydro-6λ^6-thieno[3,4-b]piperazine-1-carboxamide
• IUPAC传统名: (4aR,7aS)-4-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-N,N-dimethyl-6,6-dioxo-hexahydro-6λ^6-thieno[3,4-b]piperazine-1-carboxamide
• 别名: (4aR*,7aS*)-4-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-N,N-dimethylhexahydrothieno[3,4-b]pyrazine-1(2H)-carboxamide 6,6-dioxide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.7739969
• LogD (pH = 7.4): -0.7722738
• Log P: -0.7722518
• 摩尔折射率: 87.5287 cm^3
• 极化性: 34.2131 Å^3
• 极化表面积: 99.85 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 0.22
• LOG S: -3.3
• 极化表面积: 99.85 Å^2
• 可自由旋转的化学键: 3