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

• ChemBase编号: 653226
• 分子式: C19H23N3O3S
• 平均质量: 373.46922
• 单一同位素质量: 373.14601261
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)c3c4c(nc(c3)C)ccc(c4)CC)CCN[C@H]2C1
• Canonical SMILES: CCc1ccc2c(c1)c(cc(n2)C)C(=O)N1CCN[C@@H]2[C@H]1CS(=O)(=O)C2
• InChI: InChI=1S/C19H23N3O3S/c1-3-13-4-5-16-14(9-13)15(8-12(2)21-16)19(23)22-7-6-20-17-10-26(24,25)11-18(17)22/h4-5,8-9,17-18,20H,3,6-7,10-11H2,1-2H3/t17-,18+/m0/s1
• InChIKey: FLIGTBZOASGRDV-ZWKOTPCHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.032794498
• LogD (pH = 7.4): 0.7391846
• Log P: 0.76221573
• 摩尔折射率: 98.7824 cm^3
• 极化性: 40.436844 Å^3
• 极化表面积: 79.37 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: 1
• Log P: 0.76
• LOG S: -2.57
• 极化表面积: 79.37 Å^2
• 可自由旋转的化学键: 2