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

• ChemBase编号: 389306
• 分子式: C13H22N4O5S2
• 平均质量: 378.46758
• 单一同位素质量: 378.10316182
• SMILES: S(=O)(=O)(c1ncn(c1)C)N1[C@@H]2[C@@H](CS(=O)(=O)C2)N(CC1)CCOC
• Canonical SMILES: COCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)S(=O)(=O)c1ncn(c1)C
• InChI: InChI=1S/C13H22N4O5S2/c1-15-7-13(14-10-15)24(20,21)17-4-3-16(5-6-22-2)11-8-23(18,19)9-12(11)17/h7,10-12H,3-6,8-9H2,1-2H3/t11-,12+/m1/s1
• InChIKey: AXLVMUYCOWDTFO-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-(2-methoxyethyl)-4-[(1-methyl-1H-imidazol-4-yl)sulfonyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-(2-methoxyethyl)-4-(1-methylimidazol-4-ylsulfonyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-(2-methoxyethyl)-4-[(1-methyl-1H-imidazol-4-yl)sulfonyl]octahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -1.7109272
• LogD (pH = 7.4): -1.693894
• Log P: -1.6936727
• 摩尔折射率: 88.2101 cm^3
• 极化性: 35.88966 Å^3
• 极化表面积: 101.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: -1.56
• LOG S: 0.38
• 极化表面积: 101.81 Å^2
• 可自由旋转的化学键: 4