(4aR,7aS)-1-ethyl-4-[3-(4H-1,2,4-triazol-4-yl)benzoyl]-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 665658
• 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)c3cc(n4cnnc4)ccc3)CCN([C@@H]2C1)CC
• Canonical SMILES: CCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1cccc(c1)n1cnnc1
• InChI: InChI=1S/C17H21N5O3S/c1-2-20-6-7-22(16-10-26(24,25)9-15(16)20)17(23)13-4-3-5-14(8-13)21-11-18-19-12-21/h3-5,8,11-12,15-16H,2,6-7,9-10H2,1H3/t15-,16+/m1/s1
• InChIKey: DMODCHHTKNDCFC-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-ethyl-4-[3-(4H-1,2,4-triazol-4-yl)benzoyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-ethyl-4-[3-(1,2,4-triazol-4-yl)benzoyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-ethyl-4-[3-(4H-1,2,4-triazol-4-yl)benzoyl]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): -1.0850061
• LogD (pH = 7.4): -0.944353
• Log P: -0.94223046
• 摩尔折射率: 108.8353 cm^3
• 极化性: 38.379707 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: -0.65
• LOG S: -2.69
• 极化表面积: 88.4 Å^2
• 可自由旋转的化学键: 3