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

• ChemBase编号: 419583
• 分子式: C17H21N3O5S
• 平均质量: 379.43074
• 单一同位素质量: 379.12019179
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3cc4c(NC(=O)CO4)cc3)CCN([C@@H]2C1)CC
• Canonical SMILES: CCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1ccc2c(c1)OCC(=O)N2
• InChI: InChI=1S/C17H21N3O5S/c1-2-19-5-6-20(14-10-26(23,24)9-13(14)19)17(22)11-3-4-12-15(7-11)25-8-16(21)18-12/h3-4,7,13-14H,2,5-6,8-10H2,1H3,(H,18,21)/t13-,14+/m1/s1
• InChIKey: SQJFOLKADBSPBS-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-ethyl-4-(3-oxo-3,4-dihydro-2H-1,4-benzoxazine-7-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-1,4-benzoxazine-7-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}-2H-1,4-benzoxazin-3(4H)-one

理论计算性质

JChem

• Acid pKa: 11.36223
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.092161
• LogD (pH = 7.4): -0.96550024
• Log P: -0.9635752
• 摩尔折射率: 95.4378 cm^3
• 极化性: 37.075478 Å^3
• 极化表面积: 96.02 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: -0.41
• LOG S: -2.93
• 极化表面积: 96.02 Å^2
• 可自由旋转的化学键: 2