(4aR,7aS)-1-ethyl-4-(1-phenyl-1H-1,2,3-triazole-4-carbonyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 595351
• 分子式: C17H21N5O3S
• 平均质量: 375.44534
• 单一同位素质量: 375.13651056
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3nnn(c3)c3ccccc3)CCN([C@@H]2C1)CC
• Canonical SMILES: CCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1nnn(c1)c1ccccc1
• InChI: InChI=1S/C17H21N5O3S/c1-2-20-8-9-21(16-12-26(24,25)11-15(16)20)17(23)14-10-22(19-18-14)13-6-4-3-5-7-13/h3-7,10,15-16H,2,8-9,11-12H2,1H3/t15-,16+/m1/s1
• InChIKey: NIIPXGFLVKQXBR-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-ethyl-4-(1-phenyl-1H-1,2,3-triazole-4-carbonyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-ethyl-4-(1-phenyl-1,2,3-triazole-4-carbonyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-ethyl-4-[(1-phenyl-1H-1,2,3-triazol-4-yl)carbonyl]octahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.2576119
• LogD (pH = 7.4): 0.34461963
• Log P: 0.34584972
• 摩尔折射率: 97.0174 cm^3
• 极化性: 38.383698 Å^3
• 极化表面积: 88.4 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: 6
• 质子供体: 0
• Log P: -0.18
• LOG S: -3.09
• 极化表面积: 88.4 Å^2
• 可自由旋转的化学键: 3