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

• ChemBase编号: 774248
• 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)c3ncccc3O)CCN([C@@H]2C1)C(=O)C1CCC1
• Canonical SMILES: O=C(N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1ncccc1O)C1CCC1
• InChI: InChI=1S/C17H21N3O5S/c21-14-5-2-6-18-15(14)17(23)20-8-7-19(16(22)11-3-1-4-11)12-9-26(24,25)10-13(12)20/h2,5-6,11-13,21H,1,3-4,7-10H2/t12-,13+/m1/s1
• InChIKey: SVQDWLGTQHSVBP-OLZOCXBDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.5167575
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.13999204
• LogD (pH = 7.4): -0.37512702
• Log P: -0.13587943
• 摩尔折射率: 91.6455 cm^3
• 极化性: 36.47871 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: -0.21
• LOG S: -3.1
• 极化表面积: 107.88 Å^2
• 可自由旋转的化学键: 2