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

• ChemBase编号: 681292
• 分子式: C17H22N4O4S
• 平均质量: 378.44598
• 单一同位素质量: 378.1361762
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3cc4NC(=O)CNc4cc3)CCN([C@@H]2C1)CC
• Canonical SMILES: CCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1ccc2c(c1)NC(=O)CN2
• InChI: InChI=1S/C17H22N4O4S/c1-2-20-5-6-21(15-10-26(24,25)9-14(15)20)17(23)11-3-4-12-13(7-11)19-16(22)8-18-12/h3-4,7,14-15,18H,2,5-6,8-10H2,1H3,(H,19,22)/t14-,15+/m1/s1
• InChIKey: BOIUSUZHNKPMKW-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-ethyl-4-(3-oxo-1,2,3,4-tetrahydroquinoxaline-6-carbonyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-ethyl-4-(3-oxo-2,4-dihydro-1H-quinoxaline-6-carbonyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: 7-{[(4aS*,7aR*)-4-ethyl-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]carbonyl}-3,4-dihydroquinoxalin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 12.866216
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.47604
• LogD (pH = 7.4): -1.3352526
• Log P: -1.3331257
• 摩尔折射率: 99.1684 cm^3
• 极化性: 37.51527 Å^3
• 极化表面积: 98.82 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: 5
• 质子供体: 2
• Log P: -0.88
• LOG S: -2.52
• 极化表面积: 98.82 Å^2
• 可自由旋转的化学键: 2