(4aR,7aS)-1-acetyl-4-(4-methyl-1H-imidazole-5-carbonyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 630944
• 分子式: C13H18N4O4S
• 平均质量: 326.37142
• 单一同位素质量: 326.10487608
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3c(nc[nH]3)C)CCN([C@@H]2C1)C(=O)C
• Canonical SMILES: CC(=O)N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1[nH]cnc1C
• InChI: InChI=1S/C13H18N4O4S/c1-8-12(15-7-14-8)13(19)17-4-3-16(9(2)18)10-5-22(20,21)6-11(10)17/h7,10-11H,3-6H2,1-2H3,(H,14,15)/t10-,11+/m1/s1
• InChIKey: GRNVLAYGSRSJHR-MNOVXSKESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.912231
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.0720248
• LogD (pH = 7.4): -2.9440458
• Log P: -2.9419556
• 摩尔折射率: 77.6171 cm^3
• 极化性: 30.58883 Å^3
• 极化表面积: 103.44 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.89
• LOG S: -1.28
• 极化表面积: 103.44 Å^2
• 可自由旋转的化学键: 1