(4aS,7aR)-1-(3-hydroxypyridine-2-carbonyl)-4-[(4-methyl-1H-imidazol-5-yl)methyl]-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 651307
• 分子式: C17H21N5O4S
• 平均质量: 391.44474
• 单一同位素质量: 391.13142518
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3ncccc3O)CCN([C@@H]2C1)Cc1c(nc[nH]1)C
• Canonical SMILES: Oc1cccnc1C(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1[nH]cnc1C
• InChI: InChI=1S/C17H21N5O4S/c1-11-12(20-10-19-11)7-21-5-6-22(14-9-27(25,26)8-13(14)21)17(24)16-15(23)3-2-4-18-16/h2-4,10,13-14,23H,5-9H2,1H3,(H,19,20)/t13-,14+/m1/s1
• InChIKey: WGOFDXHYBZZJPR-KGLIPLIRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.6072955
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.7008271
• LogD (pH = 7.4): -1.2433805
• Log P: -1.1799363
• 摩尔折射率: 97.4105 cm^3
• 极化性: 38.29318 Å^3
• 极化表面积: 119.49 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: 7
• 质子供体: 2
• Log P: -0.83
• LOG S: -2.65
• 极化表面积: 119.49 Å^2
• 可自由旋转的化学键: 3