(4aS,7aR)-1-(4-ethyl-1,2,3-thiadiazole-5-carbonyl)-4-(2-methoxyacetyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 741620
• 分子式: C14H20N4O5S2
• 平均质量: 388.4624
• 单一同位素质量: 388.08751176
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3c(nns3)CC)CCN([C@@H]2C1)C(=O)COC
• Canonical SMILES: COCC(=O)N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1snnc1CC
• InChI: InChI=1S/C14H20N4O5S2/c1-3-9-13(24-16-15-9)14(20)18-5-4-17(12(19)6-23-2)10-7-25(21,22)8-11(10)18/h10-11H,3-8H2,1-2H3/t10-,11+/m1/s1
• InChIKey: LBPKGUMWLHVWKX-MNOVXSKESA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(4-ethyl-1,2,3-thiadiazole-5-carbonyl)-4-(2-methoxyacetyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(4-ethyl-1,2,3-thiadiazole-5-carbonyl)-4-(2-methoxyacetyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-[(4-ethyl-1,2,3-thiadiazol-5-yl)carbonyl]-4-(methoxyacetyl)octahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• Acid pKa: 19.766459
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -1.4958956
• LogD (pH = 7.4): -1.4958954
• Log P: -1.4958954
• 摩尔折射率: 89.9472 cm^3
• 极化性: 35.20888 Å^3
• 极化表面积: 109.77 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: 7
• 质子供体: 0
• Log P: -1.51
• LOG S: -2.05
• 极化表面积: 109.77 Å^2
• 可自由旋转的化学键: 4