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

• ChemBase编号: 715121
• 分子式: C17H21N3O5S
• 平均质量: 379.43074
• 单一同位素质量: 379.12019179
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3c(nccc3)O)CCN([C@@H]2C1)C(=O)C1CCC1
• Canonical SMILES: O=C(N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1cccnc1O)C1CCC1
• InChI: InChI=1S/C17H21N3O5S/c21-15-12(5-2-6-18-15)17(23)20-8-7-19(16(22)11-3-1-4-11)13-9-26(24,25)10-14(13)20/h2,5-6,11,13-14H,1,3-4,7-10H2,(H,18,21)/t13-,14+/m1/s1
• InChIKey: NXNDXYVWVRTJOQ-KGLIPLIRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.011735
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.07269538
• LogD (pH = 7.4): 0.07168181
• Log P: 0.07272777
• 摩尔折射率: 92.331 cm^3
• 极化性: 36.47668 Å^3
• 极化表面积: 107.88 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: 1
• Log P: -1.78
• LOG S: -1.76
• 极化表面积: 107.88 Å^2
• 可自由旋转的化学键: 2