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

• ChemBase编号: 785557
• 分子式: C17H23N3O3S
• 平均质量: 349.44782
• 单一同位素质量: 349.14601261
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)c3ncccc3)CCN([C@H]2C1)CC=C(C)C
• Canonical SMILES: CC(=CCN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C(=O)c1ccccn1)C
• InChI: InChI=1S/C17H23N3O3S/c1-13(2)6-8-19-9-10-20(16-12-24(22,23)11-15(16)19)17(21)14-5-3-4-7-18-14/h3-7,15-16H,8-12H2,1-2H3/t15-,16+/m0/s1
• InChIKey: INWXVOIVTGWNBN-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(3-methylbut-2-en-1-yl)-4-(pyridine-2-carbonyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(3-methylbut-2-en-1-yl)-4-(pyridine-2-carbonyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-(3-methyl-2-buten-1-yl)-4-(2-pyridinylcarbonyl)octahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.35842994
• LogD (pH = 7.4): 0.4267287
• Log P: 0.42767274
• 摩尔折射率: 92.5114 cm^3
• 极化性: 36.548824 Å^3
• 极化表面积: 70.58 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: 5
• 质子供体: 0
• Log P: 0.74
• LOG S: -2.38
• 极化表面积: 70.58 Å^2
• 可自由旋转的化学键: 3