(4aR,7aS)-1-ethyl-4-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 341622
• 分子式: C14H24N4O2S2
• 平均质量: 344.49596
• 单一同位素质量: 344.13406803
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CCN2Cc1c(nns1)C(C)C)CC
• Canonical SMILES: CCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1snnc1C(C)C
• InChI: InChI=1S/C14H24N4O2S2/c1-4-17-5-6-18(12-9-22(19,20)8-11(12)17)7-13-14(10(2)3)15-16-21-13/h10-12H,4-9H2,1-3H3/t11-,12+/m1/s1
• InChIKey: HDSGXOQQHQOITC-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-ethyl-4-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-ethyl-4-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-ethyl-4-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]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): 0.6768319
• LogD (pH = 7.4): 0.98867285
• Log P: 0.9945304
• 摩尔折射率: 88.2166 cm^3
• 极化性: 35.095 Å^3
• 极化表面积: 66.4 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: 0.79
• LOG S: -1.38
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 4