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

• ChemBase编号: 756161
• 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(occ3)C)CCN([C@@H]2C1)C(=O)c1ncccc1
• Canonical SMILES: O=C(N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1ccoc1C)c1ccccn1
• InChI: InChI=1S/C18H19N3O5S/c1-12-13(5-9-26-12)17(22)20-7-8-21(16-11-27(24,25)10-15(16)20)18(23)14-4-2-3-6-19-14/h2-6,9,15-16H,7-8,10-11H2,1H3/t15-,16+/m0/s1
• InChIKey: SYFZEOOCEDXYQY-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(2-methylfuran-3-carbonyl)-4-(pyridine-2-carbonyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(2-methylfuran-3-carbonyl)-4-(pyridine-2-carbonyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-(2-methyl-3-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): -0.5127129
• LogD (pH = 7.4): -0.51269794
• Log P: -0.5126977
• 摩尔折射率: 95.998 cm^3
• 极化性: 37.24508 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: -0.82
• LOG S: -2.65
• 极化表面积: 100.79 Å^2
• 可自由旋转的化学键: 2