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

• ChemBase编号: 612774
• 分子式: C17H20N4O5S
• 平均质量: 392.4295
• 单一同位素质量: 392.11544076
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3ncc(nc3)O)CCN([C@@H]2C1)Cc1oc(cc1)C
• Canonical SMILES: Oc1cnc(cn1)C(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1ccc(o1)C
• InChI: InChI=1S/C17H20N4O5S/c1-11-2-3-12(26-11)8-20-4-5-21(15-10-27(24,25)9-14(15)20)17(23)13-6-19-16(22)7-18-13/h2-3,6-7,14-15H,4-5,8-10H2,1H3,(H,19,22)/t14-,15+/m1/s1
• InChIKey: SZHGMPUMQQFIRB-CABCVRRESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.690017
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.90759647
• LogD (pH = 7.4): -0.8786722
• Log P: -0.87607247
• 摩尔折射率: 95.6839 cm^3
• 极化性: 37.50028 Å^3
• 极化表面积: 116.84 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: 8
• 质子供体: 1
• Log P: -0.98
• LOG S: -2.53
• 极化表面积: 116.84 Å^2
• 可自由旋转的化学键: 3