(4aR,7aS)-1-[2-(quinolin-6-yloxy)acetyl]-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 541771
• 分子式: C17H19N3O4S
• 平均质量: 361.41546
• 单一同位素质量: 361.1096271
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)COc3cc4c(nccc4)cc3)CCN[C@H]2C1
• Canonical SMILES: O=C(N1CCN[C@@H]2[C@H]1CS(=O)(=O)C2)COc1ccc2c(c1)cccn2
• InChI: InChI=1S/C17H19N3O4S/c21-17(20-7-6-19-15-10-25(22,23)11-16(15)20)9-24-13-3-4-14-12(8-13)2-1-5-18-14/h1-5,8,15-16,19H,6-7,9-11H2/t15-,16+/m0/s1
• InChIKey: VHJCACGYLNAECG-JKSUJKDBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.517181
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.4416734
• LogD (pH = 7.4): -0.68812907
• Log P: -0.66441536
• 摩尔折射率: 89.8403 cm^3
• 极化性: 37.810646 Å^3
• 极化表面积: 88.6 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.03
• LOG S: -3.12
• 极化表面积: 88.6 Å^2
• 可自由旋转的化学键: 3