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

• ChemBase编号: 402655
• 分子式: C15H19N3O5S
• 平均质量: 353.39346
• 单一同位素质量: 353.10454172
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3ncccc3O)CCN([C@@H]2C1)C(=O)CC
• Canonical SMILES: CCC(=O)N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1ncccc1O
• InChI: InChI=1S/C15H19N3O5S/c1-2-13(20)17-6-7-18(11-9-24(22,23)8-10(11)17)15(21)14-12(19)4-3-5-16-14/h3-5,10-11,19H,2,6-9H2,1H3/t10-,11+/m1/s1
• InChIKey: ZVUUPJPZWLBUHB-MNOVXSKESA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(3-hydroxypyridine-2-carbonyl)-4-propanoyl-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(3-hydroxypyridine-2-carbonyl)-4-propanoyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: 2-{[(4aS*,7aR*)-6,6-dioxido-4-propionylhexahydrothieno[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): -0.66382056
• LogD (pH = 7.4): -0.89895606
• Log P: -0.6597085
• 摩尔折射率: 84.2722 cm^3
• 极化性: 33.539425 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: -0.61
• LOG S: -2.57
• 极化表面积: 107.88 Å^2
• 可自由旋转的化学键: 2