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

• ChemBase编号: 780793
• 分子式: C17H20N4O4S
• 平均质量: 376.4301
• 单一同位素质量: 376.12052614
• SMILES: c1(nc2c([nH]c1=O)cccc2)C(=O)N1[C@@H]2[C@@H](CS(=O)(=O)C2)N(CC1)CC
• Canonical SMILES: CCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1nc2ccccc2[nH]c1=O
• InChI: InChI=1S/C17H20N4O4S/c1-2-20-7-8-21(14-10-26(24,25)9-13(14)20)17(23)15-16(22)19-12-6-4-3-5-11(12)18-15/h3-6,13-14H,2,7-10H2,1H3,(H,19,22)/t13-,14+/m1/s1
• InChIKey: MOQFZRYMLCMDDM-KGLIPLIRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.9984045
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.34246165
• LogD (pH = 7.4): -0.18966982
• Log P: -0.18722259
• 摩尔折射率: 98.106 cm^3
• 极化性: 37.29269 Å^3
• 极化表面积: 99.15 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: 6
• 质子供体: 1
• Log P: -0.34
• LOG S: -2.96
• 极化表面积: 103.44 Å^2
• 可自由旋转的化学键: 2