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

• ChemBase编号: 528813
• 分子式: C17H20N4O4S
• 平均质量: 376.4301
• 单一同位素质量: 376.12052614
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)CCc3nc4c(nc3O)cccc4)CCN[C@H]2C1
• Canonical SMILES: O=C(N1CCN[C@@H]2[C@H]1CS(=O)(=O)C2)CCc1nc2ccccc2nc1O
• InChI: InChI=1S/C17H20N4O4S/c22-16(21-8-7-18-14-9-26(24,25)10-15(14)21)6-5-13-17(23)20-12-4-2-1-3-11(12)19-13/h1-4,14-15,18H,5-10H2,(H,20,23)/t14-,15+/m0/s1
• InChIKey: JVQJOBLWTUEBEX-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-[3-(3-hydroxyquinoxalin-2-yl)propanoyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-[3-(3-hydroxyquinoxalin-2-yl)propanoyl]-hexahydro-2H-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: 3-{3-[(4aR*,7aS*)-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]-3-oxopropyl}-2-quinoxalinol

理论计算性质

JChem

• Acid pKa: 11.039302
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.2948357
• LogD (pH = 7.4): -0.59256095
• Log P: -0.5694244
• 摩尔折射率: 92.5428 cm^3
• 极化性: 38.71446 Å^3
• 极化表面积: 112.49 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: 0.48
• LOG S: -2.35
• 极化表面积: 112.49 Å^2
• 可自由旋转的化学键: 3