(4aS,7aR)-1-(1,2,4-oxadiazol-3-ylmethyl)-4-(pyridine-2-carbonyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 412311
• 分子式: C15H17N5O4S
• 平均质量: 363.39158
• 单一同位素质量: 363.10012505
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)c3ncccc3)CCN([C@H]2C1)Cc1ncon1
• Canonical SMILES: O=C(N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1nocn1)c1ccccn1
• InChI: InChI=1S/C15H17N5O4S/c21-15(11-3-1-2-4-16-11)20-6-5-19(7-14-17-10-24-18-14)12-8-25(22,23)9-13(12)20/h1-4,10,12-13H,5-9H2/t12-,13+/m0/s1
• InChIKey: PZGSQSJNMZVCJU-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(1,2,4-oxadiazol-3-ylmethyl)-4-(pyridine-2-carbonyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(1,2,4-oxadiazol-3-ylmethyl)-4-(pyridine-2-carbonyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-(1,2,4-oxadiazol-3-ylmethyl)-4-(pyridin-2-ylcarbonyl)octahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -0.97699565
• LogD (pH = 7.4): -0.97679687
• Log P: -0.97679436
• 摩尔折射率: 88.1326 cm^3
• 极化性: 34.270596 Å^3
• 极化表面积: 109.5 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: 8
• 质子供体: 0
• Log P: -1.18
• LOG S: -2.15
• 极化表面积: 109.5 Å^2
• 可自由旋转的化学键: 3