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

• ChemBase编号: 841228
• 分子式: C17H23N3O4S
• 平均质量: 365.44722
• 单一同位素质量: 365.14092723
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3c[nH]c(=O)cc3)CCN([C@@H]2C1)CC=C(C)C
• Canonical SMILES: CC(=CCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1ccc(=O)[nH]c1)C
• InChI: InChI=1S/C17H23N3O4S/c1-12(2)5-6-19-7-8-20(15-11-25(23,24)10-14(15)19)17(22)13-3-4-16(21)18-9-13/h3-5,9,14-15H,6-8,10-11H2,1-2H3,(H,18,21)/t14-,15+/m1/s1
• InChIKey: DNNKBLRESQGPET-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-(3-methylbut-2-en-1-yl)-4-(6-oxo-1,6-dihydropyridine-3-carbonyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-(3-methylbut-2-en-1-yl)-4-(6-oxo-1H-pyridine-3-carbonyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: 5-{[(4aS*,7aR*)-4-(3-methyl-2-buten-1-yl)-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]carbonyl}-2(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 10.587047
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0442779
• LogD (pH = 7.4): -0.92148554
• Log P: -0.9194181
• 摩尔折射率: 95.7706 cm^3
• 极化性: 37.29662 Å^3
• 极化表面积: 86.79 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: 1
• Log P: -0.31
• LOG S: -2.91
• 极化表面积: 90.55 Å^2
• 可自由旋转的化学键: 3