(4aR,7aS)-1-[(4-methyl-1H-imidazol-5-yl)methyl]-4-(3-methylbut-2-enoyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 465740
• 分子式: C16H24N4O3S
• 平均质量: 352.45176
• 单一同位素质量: 352.15691165
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)C=C(C)C)CCN([C@@H]2C1)Cc1c(nc[nH]1)C
• Canonical SMILES: CC(=CC(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1[nH]cnc1C)C
• InChI: InChI=1S/C16H24N4O3S/c1-11(2)6-16(21)20-5-4-19(7-13-12(3)17-10-18-13)14-8-24(22,23)9-15(14)20/h6,10,14-15H,4-5,7-9H2,1-3H3,(H,17,18)/t14-,15+/m1/s1
• InChIKey: PHXPISAXUYSYCX-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-[(4-methyl-1H-imidazol-5-yl)methyl]-4-(3-methylbut-2-enoyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-[(5-methyl-3H-imidazol-4-yl)methyl]-4-(3-methylbut-2-enoyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-(3-methyl-2-butenoyl)-4-[(4-methyl-1H-imidazol-5-yl)methyl]octahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• Acid pKa: 14.055382
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6768544
• LogD (pH = 7.4): -0.9573563
• Log P: -0.912262
• 摩尔折射率: 91.8912 cm^3
• 极化性: 36.25747 Å^3
• 极化表面积: 86.37 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.39
• LOG S: -2.75
• 极化表面积: 86.37 Å^2
• 可自由旋转的化学键: 3