(4aR,7aS)-4-(3-hydroxypyridine-2-carbonyl)-N,N-dimethyl-6,6-dioxo-octahydro-6λ6-thieno[3,4-b]piperazine-1-carboxamide

• ChemBase编号: 633870
• 分子式: C15H20N4O5S
• 平均质量: 368.4081
• 单一同位素质量: 368.11544076
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3ncccc3O)CCN([C@@H]2C1)C(=O)N(C)C
• Canonical SMILES: O=C(N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1ncccc1O)N(C)C
• InChI: InChI=1S/C15H20N4O5S/c1-17(2)15(22)19-7-6-18(10-8-25(23,24)9-11(10)19)14(21)13-12(20)4-3-5-16-13/h3-5,10-11,20H,6-9H2,1-2H3/t10-,11+/m0/s1
• InChIKey: FQVWCMFDKAJADB-WDEREUQCSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-4-(3-hydroxypyridine-2-carbonyl)-N,N-dimethyl-6,6-dioxo-octahydro-6λ^6-thieno[3,4-b]piperazine-1-carboxamide
• IUPAC传统名: (4aR,7aS)-4-(3-hydroxypyridine-2-carbonyl)-N,N-dimethyl-6,6-dioxo-hexahydro-6λ^6-thieno[3,4-b]piperazine-1-carboxamide
• 别名: (4aR*,7aS*)-4-[(3-hydroxy-2-pyridinyl)carbonyl]-N,N-dimethylhexahydrothieno[3,4-b]pyrazine-1(2H)-carboxamide 6,6-dioxide

理论计算性质

JChem

• Acid pKa: 7.5167565
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.2505498
• LogD (pH = 7.4): -1.4856858
• Log P: -1.2464377
• 摩尔折射率: 88.1154 cm^3
• 极化性: 34.70302 Å^3
• 极化表面积: 111.12 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.68
• LOG S: -2.62
• 极化表面积: 111.12 Å^2
• 可自由旋转的化学键: 1