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

• ChemBase编号: 576423
• 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)c3ncccc3O)CCN([C@@H]2C1)CC=C(C)C
• Canonical SMILES: CC(=CCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1ncccc1O)C
• InChI: InChI=1S/C17H23N3O4S/c1-12(2)5-7-19-8-9-20(14-11-25(23,24)10-13(14)19)17(22)16-15(21)4-3-6-18-16/h3-6,13-14,21H,7-11H2,1-2H3/t13-,14+/m1/s1
• InChIKey: SDWKKVXSNGAPKO-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(3-hydroxypyridine-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-(3-hydroxypyridine-2-carbonyl)-4-(3-methylbut-2-en-1-yl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: 2-{[(4aS*,7aR*)-4-(3-methyl-2-buten-1-yl)-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]carbonyl}-3-pyridinol

理论计算性质

JChem

• Acid pKa: 7.5175405
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.7110356
• LogD (pH = 7.4): 0.53409517
• Log P: 0.77410746
• 摩尔折射率: 94.4923 cm^3
• 极化性: 37.187183 Å^3
• 极化表面积: 90.81 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: 6
• 质子供体: 1
• Log P: 1.39
• LOG S: -3.05
• 极化表面积: 90.81 Å^2
• 可自由旋转的化学键: 3