(4aR,7aS)-1-methyl-4-(quinoline-6-carbonyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 617203
• 分子式: C17H19N3O3S
• 平均质量: 345.41606
• 单一同位素质量: 345.11471248
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3cc4c(nccc4)cc3)CCN([C@@H]2C1)C
• Canonical SMILES: CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1ccc2c(c1)cccn2
• InChI: InChI=1S/C17H19N3O3S/c1-19-7-8-20(16-11-24(22,23)10-15(16)19)17(21)13-4-5-14-12(9-13)3-2-6-18-14/h2-6,9,15-16H,7-8,10-11H2,1H3/t15-,16+/m1/s1
• InChIKey: JEDQCFREFABIBC-CVEARBPZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.04139277
• LogD (pH = 7.4): 0.054560192
• Log P: 0.05590342
• 摩尔折射率: 89.8434 cm^3
• 极化性: 36.908104 Å^3
• 极化表面积: 70.58 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.38
• LOG S: -2.7
• 极化表面积: 70.58 Å^2
• 可自由旋转的化学键: 1