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

• ChemBase编号: 725946
• 分子式: C18H21N3O5S
• 平均质量: 391.44144
• 单一同位素质量: 391.12019179
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3ncccc3O)CCN([C@@H]2C1)Cc1oc(cc1)C
• Canonical SMILES: Cc1ccc(o1)CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1ncccc1O
• InChI: InChI=1S/C18H21N3O5S/c1-12-4-5-13(26-12)9-20-7-8-21(15-11-27(24,25)10-14(15)20)18(23)17-16(22)3-2-6-19-17/h2-6,14-15,22H,7-11H2,1H3/t14-,15+/m1/s1
• InChIKey: GDTSOXSXSZQZEG-CABCVRRESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.517573
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.36116865
• LogD (pH = 7.4): 0.15733297
• Log P: 0.39714244
• 摩尔折射率: 97.5273 cm^3
• 极化性: 38.339725 Å^3
• 极化表面积: 103.95 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: 1
• Log P: 0.71
• LOG S: -2.66
• 极化表面积: 103.95 Å^2
• 可自由旋转的化学键: 3