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

• ChemBase编号: 729271
• 分子式: C16H20N4O3S2
• 平均质量: 380.485
• 单一同位素质量: 380.09768252
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3sccc3)CCN([C@@H]2C1)Cc1c(nc[nH]1)C
• Canonical SMILES: O=C(N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1[nH]cnc1C)c1cccs1
• InChI: InChI=1S/C16H20N4O3S2/c1-11-12(18-10-17-11)7-19-4-5-20(16(21)15-3-2-6-24-15)14-9-25(22,23)8-13(14)19/h2-3,6,10,13-14H,4-5,7-9H2,1H3,(H,17,18)/t13-,14+/m1/s1
• InChIKey: UXFFIMXJGIXTKU-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-[(4-methyl-1H-imidazol-5-yl)methyl]-4-(thiophene-2-carbonyl)-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-(thiophene-2-carbonyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-[(4-methyl-1H-imidazol-5-yl)methyl]-4-(2-thienylcarbonyl)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): -1.2922511
• LogD (pH = 7.4): -0.57638586
• Log P: -0.53149545
• 摩尔折射率: 94.8484 cm^3
• 极化性: 37.23823 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: -0.29
• LOG S: -3.04
• 极化表面积: 86.37 Å^2
• 可自由旋转的化学键: 3