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

• ChemBase编号: 679257
• 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](C1)N(CCN2Cc1nc(C(=O)N(C)C)on1)CC
• Canonical SMILES: CCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1noc(n1)C(=O)N(C)C
• InChI: InChI=1S/C14H23N5O4S/c1-4-18-5-6-19(11-9-24(21,22)8-10(11)18)7-12-15-13(23-16-12)14(20)17(2)3/h10-11H,4-9H2,1-3H3/t10-,11+/m1/s1
• InChIKey: KAMAYVVWHASTDT-MNOVXSKESA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -1.647414
• LogD (pH = 7.4): -1.1615359
• Log P: -1.1499648
• 摩尔折射率: 88.8174 cm^3
• 极化性: 34.463104 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: -1.07
• LOG S: -2.2
• 极化表面积: 99.85 Å^2
• 可自由旋转的化学键: 4