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

• ChemBase编号: 778337
• 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(nccc3)O)CCN([C@@H]2C1)CC=C(C)C
• Canonical SMILES: CC(=CCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1cccnc1O)C
• InChI: InChI=1S/C17H23N3O4S/c1-12(2)5-7-19-8-9-20(15-11-25(23,24)10-14(15)19)17(22)13-4-3-6-18-16(13)21/h3-6,14-15H,7-11H2,1-2H3,(H,18,21)/t14-,15+/m1/s1
• InChIKey: RLEKFRGYUHZINU-CABCVRRESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.011762
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.92054105
• LogD (pH = 7.4): 0.98082864
• Log P: 0.98271465
• 摩尔折射率: 95.1778 cm^3
• 极化性: 37.185104 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: -0.18
• LOG S: -3.02
• 极化表面积: 90.81 Å^2
• 可自由旋转的化学键: 3