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

• ChemBase编号: 415068
• 分子式: C17H20N4O5S
• 平均质量: 392.4295
• 单一同位素质量: 392.11544076
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)C(=O)c3occc3)CCN([C@@H]2C1)Cc1c(nc[nH]1)C
• Canonical SMILES: O=C(C(=O)c1ccco1)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1[nH]cnc1C
• InChI: InChI=1S/C17H20N4O5S/c1-11-12(19-10-18-11)7-20-4-5-21(14-9-27(24,25)8-13(14)20)17(23)16(22)15-3-2-6-26-15/h2-3,6,10,13-14H,4-5,7-9H2,1H3,(H,18,19)/t13-,14+/m1/s1
• InChIKey: KWHGYIZSCSQVNZ-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-[2-(furan-2-yl)-2-oxoacetyl]-4-[(4-methyl-1H-imidazol-5-yl)methyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-[2-(furan-2-yl)-2-oxoacetyl]-4-[(5-methyl-3H-imidazol-4-yl)methyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: 1-(2-furyl)-2-[(4aS*,7aR*)-4-[(4-methyl-1H-imidazol-5-yl)methyl]-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]-2-oxoethanone

理论计算性质

JChem

• Acid pKa: 14.055382
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.2839615
• LogD (pH = 7.4): -1.5693022
• Log P: -1.5244714
• 摩尔折射率: 95.2909 cm^3
• 极化性: 37.598392 Å^3
• 极化表面积: 116.58 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: 1
• Log P: -1.91
• LOG S: -1.74
• 极化表面积: 116.58 Å^2
• 可自由旋转的化学键: 4