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

• ChemBase编号: 471747
• 分子式: C19H24N2O5S
• 平均质量: 392.46926
• 单一同位素质量: 392.14059288
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CCN2Cc1c(=O)c2c(oc1)cccc2)CCOC
• Canonical SMILES: COCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1coc2c(c1=O)cccc2
• InChI: InChI=1S/C19H24N2O5S/c1-25-9-8-20-6-7-21(17-13-27(23,24)12-16(17)20)10-14-11-26-18-5-3-2-4-15(18)19(14)22/h2-5,11,16-17H,6-10,12-13H2,1H3/t16-,17+/m1/s1
• InChIKey: TZLQWMQRBSGNDE-SJORKVTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -0.15877305
• LogD (pH = 7.4): 0.06920115
• Log P: 0.07304144
• 摩尔折射率: 101.1825 cm^3
• 极化性: 40.521576 Å^3
• 极化表面积: 76.15 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: 0.16
• LOG S: -1.19
• 极化表面积: 80.06 Å^2
• 可自由旋转的化学键: 5