(4aS,7aR)-1-(5-methoxyfuran-2-carbonyl)-4-(3-methylbut-2-en-1-yl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 642674
• 分子式: C17H24N2O5S
• 平均质量: 368.44786
• 单一同位素质量: 368.14059288
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3oc(cc3)OC)CCN([C@@H]2C1)CC=C(C)C
• Canonical SMILES: COc1ccc(o1)C(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)CC=C(C)C
• InChI: InChI=1S/C17H24N2O5S/c1-12(2)6-7-18-8-9-19(14-11-25(21,22)10-13(14)18)17(20)15-4-5-16(23-3)24-15/h4-6,13-14H,7-11H2,1-3H3/t13-,14+/m1/s1
• InChIKey: PNAMJKREVAJVOI-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(5-methoxyfuran-2-carbonyl)-4-(3-methylbut-2-en-1-yl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(5-methoxyfuran-2-carbonyl)-4-(3-methylbut-2-en-1-yl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-(5-methoxy-2-furoyl)-4-(3-methyl-2-buten-1-yl)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): 0.20128317
• LogD (pH = 7.4): 0.2506935
• Log P: 0.25136125
• 摩尔折射率: 93.1477 cm^3
• 极化性: 36.894463 Å^3
• 极化表面积: 80.06 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: 2.31
• LOG S: -3.86
• 极化表面积: 80.06 Å^2
• 可自由旋转的化学键: 4