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

• ChemBase编号: 734261
• 分子式: C16H22N4O4S
• 平均质量: 366.43528
• 单一同位素质量: 366.1361762
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3nccnc3)CCN([C@@H]2C1)C(=O)CCCC
• Canonical SMILES: CCCCC(=O)N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1nccnc1
• InChI: InChI=1S/C16H22N4O4S/c1-2-3-4-15(21)19-7-8-20(14-11-25(23,24)10-13(14)19)16(22)12-9-17-5-6-18-12/h5-6,9,13-14H,2-4,7-8,10-11H2,1H3/t13-,14+/m1/s1
• InChIKey: MJTNGIUYGOZPRT-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-pentanoyl-4-(pyrazine-2-carbonyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-pentanoyl-4-(pyrazine-2-carbonyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-pentanoyl-4-(2-pyrazinylcarbonyl)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): -1.3346789
• LogD (pH = 7.4): -1.3346783
• Log P: -1.3346783
• 摩尔折射率: 89.3364 cm^3
• 极化性: 35.6847 Å^3
• 极化表面积: 100.54 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: -0.88
• LOG S: -2.43
• 极化表面积: 100.54 Å^2
• 可自由旋转的化学键: 4