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

• ChemBase编号: 749177
• 分子式: C18H21N3O4S
• 平均质量: 375.44204
• 单一同位素质量: 375.12527717
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3c4c(nc(c3)OC)cccc4)CCN([C@@H]2C1)C
• Canonical SMILES: COc1nc2ccccc2c(c1)C(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C
• InChI: InChI=1S/C18H21N3O4S/c1-20-7-8-21(16-11-26(23,24)10-15(16)20)18(22)13-9-17(25-2)19-14-6-4-3-5-12(13)14/h3-6,9,15-16H,7-8,10-11H2,1-2H3/t15-,16+/m1/s1
• InChIKey: FGUAXKJWUIVUOU-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(2-methoxyquinoline-4-carbonyl)-4-methyl-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(2-methoxyquinoline-4-carbonyl)-4-methyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: 2-methoxy-4-{[(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: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.3995757
• LogD (pH = 7.4): 0.49138418
• Log P: 0.4926897
• 摩尔折射率: 96.6201 cm^3
• 极化性: 39.443455 Å^3
• 极化表面积: 79.81 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: 0
• Log P: 0.92
• LOG S: -2.72
• 极化表面积: 79.81 Å^2
• 可自由旋转的化学键: 2