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

• ChemBase编号: 620792
• 分子式: C15H22N6O3S
• 平均质量: 366.43858
• 单一同位素质量: 366.14740959
• SMILES: S1(=O)(=O)C[C@@H]2[C@@H](N(Cc3nc(on3)C)CCN2Cc2c(nc[nH]2)C)C1
• Canonical SMILES: Cc1onc(n1)CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1[nH]cnc1C
• InChI: InChI=1S/C15H22N6O3S/c1-10-12(17-9-16-10)5-20-3-4-21(6-15-18-11(2)24-19-15)14-8-25(22,23)7-13(14)20/h9,13-14H,3-8H2,1-2H3,(H,16,17)/t13-,14+/m1/s1
• InChIKey: ORGFVXWOXBATIX-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-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-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-4-[(5-methyl-3H-imidazol-4-yl)methyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-[(4-methyl-1H-imidazol-5-yl)methyl]-4-[(5-methyl-1,2,4-oxadiazol-3-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: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.1808403
• LogD (pH = 7.4): -1.3662246
• Log P: -1.3185736
• 摩尔折射率: 92.1969 cm^3
• 极化性: 35.98063 Å^3
• 极化表面积: 108.22 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: 8
• 质子供体: 1
• Log P: -1.32
• LOG S: -1.04
• 极化表面积: 108.22 Å^2
• 可自由旋转的化学键: 4