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

• ChemBase编号: 319375
• 分子式: C15H22N4O3S
• 平均质量: 338.42518
• 单一同位素质量: 338.14126158
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)C3CC3)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)C1CC1
• InChI: InChI=1S/C15H22N4O3S/c1-10-12(17-9-16-10)6-18-4-5-19(15(20)11-2-3-11)14-8-23(21,22)7-13(14)18/h9,11,13-14H,2-8H2,1H3,(H,16,17)/t13-,14+/m1/s1
• InChIKey: ZWACJWKSWJPFKI-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-cyclopropanecarbonyl-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-cyclopropanecarbonyl-4-[(5-methyl-3H-imidazol-4-yl)methyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-(cyclopropylcarbonyl)-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): -2.2822826
• LogD (pH = 7.4): -1.5637891
• Log P: -1.5187551
• 摩尔折射率: 84.6872 cm^3
• 极化性: 33.9575 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: -0.97
• LOG S: -2.15
• 极化表面积: 86.37 Å^2
• 可自由旋转的化学键: 3