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

• ChemBase编号: 615548
• 分子式: C14H22N4O3S2
• 平均质量: 358.47948
• 单一同位素质量: 358.11333258
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3c(nns3)CC)CCN([C@@H]2C1)CCC
• Canonical SMILES: CCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1snnc1CC
• InChI: InChI=1S/C14H22N4O3S2/c1-3-5-17-6-7-18(12-9-23(20,21)8-11(12)17)14(19)13-10(4-2)15-16-22-13/h11-12H,3-9H2,1-2H3/t11-,12+/m1/s1
• InChIKey: JYURQJHUDOQGDW-NEPJUHHUSA-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-propyl-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-propyl-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-propyloctahydrothieno[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): 0.28424543
• LogD (pH = 7.4): 0.33004588
• Log P: 0.33066216
• 摩尔折射率: 88.4952 cm^3
• 极化性: 34.664967 Å^3
• 极化表面积: 83.47 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: 6
• 质子供体: 0
• Log P: 0.33
• LOG S: -3.41
• 极化表面积: 83.47 Å^2
• 可自由旋转的化学键: 4