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

• ChemBase编号: 413722
• 分子式: C19H26N4O3S
• 平均质量: 390.49974
• 单一同位素质量: 390.17256171
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CCN2Cc1nc2c(nc1C)cccc2)CCOC
• Canonical SMILES: COCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1nc2ccccc2nc1C
• InChI: InChI=1S/C19H26N4O3S/c1-14-17(21-16-6-4-3-5-15(16)20-14)11-23-8-7-22(9-10-26-2)18-12-27(24,25)13-19(18)23/h3-6,18-19H,7-13H2,1-2H3/t18-,19+/m1/s1
• InChIKey: KATLSSIBPPWPRY-MOPGFXCFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -0.42139408
• LogD (pH = 7.4): 0.023351451
• Log P: 0.03335221
• 摩尔折射率: 102.0982 cm^3
• 极化性: 42.690895 Å^3
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: -0.37
• LOG S: -0.72
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 5