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

• ChemBase编号: 349461
• 分子式: C18H19N3O5S
• 平均质量: 389.42556
• 单一同位素质量: 389.10454172
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3c(cco3)C)CCN([C@@H]2C1)C(=O)c1ncccc1
• Canonical SMILES: O=C(N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1occc1C)c1ccccn1
• InChI: InChI=1S/C18H19N3O5S/c1-12-5-9-26-16(12)18(23)21-8-7-20(14-10-27(24,25)11-15(14)21)17(22)13-4-2-3-6-19-13/h2-6,9,14-15H,7-8,10-11H2,1H3/t14-,15+/m1/s1
• InChIKey: PTZIWSZCSGJSTG-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(3-methylfuran-2-carbonyl)-4-(pyridine-2-carbonyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(3-methylfuran-2-carbonyl)-4-(pyridine-2-carbonyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-(3-methyl-2-furoyl)-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): -0.27885166
• LogD (pH = 7.4): -0.27883673
• Log P: -0.27883652
• 摩尔折射率: 95.767 cm^3
• 极化性: 37.245865 Å^3
• 极化表面积: 100.79 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.65
• LOG S: -2.79
• 极化表面积: 100.79 Å^2
• 可自由旋转的化学键: 2