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

• ChemBase编号: 725164
• 分子式: C19H24N4O4S
• 平均质量: 404.48326
• 单一同位素质量: 404.15182627
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)CCc3nc4c(nc3O)cccc4)CCN([C@@H]2C1)CC
• Canonical SMILES: CCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)CCc1nc2ccccc2nc1O
• InChI: InChI=1S/C19H24N4O4S/c1-2-22-9-10-23(17-12-28(26,27)11-16(17)22)18(24)8-7-15-19(25)21-14-6-4-3-5-13(14)20-15/h3-6,16-17H,2,7-12H2,1H3,(H,21,25)/t16-,17+/m1/s1
• InChIKey: JCKNXEAVKUIXSR-SJORKVTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.039278
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.008120772
• LogD (pH = 7.4): 0.16755912
• Log P: 0.1704315
• 摩尔折射率: 102.5861 cm^3
• 极化性: 42.386806 Å^3
• 极化表面积: 103.7 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.4
• LOG S: -3.34
• 极化表面积: 103.7 Å^2
• 可自由旋转的化学键: 4