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

• ChemBase编号: 748448
• 分子式: C16H26N4O4S
• 平均质量: 370.46704
• 单一同位素质量: 370.16747633
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)COC(C)C)CCN([C@@H]2C1)Cc1c(nc[nH]1)C
• Canonical SMILES: CC(OCC(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1[nH]cnc1C)C
• InChI: InChI=1S/C16H26N4O4S/c1-11(2)24-7-16(21)20-5-4-19(6-13-12(3)17-10-18-13)14-8-25(22,23)9-15(14)20/h10-11,14-15H,4-9H2,1-3H3,(H,17,18)/t14-,15+/m1/s1
• InChIKey: GKPPAIQFLOBXQL-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-[(4-methyl-1H-imidazol-5-yl)methyl]-4-[2-(propan-2-yloxy)acetyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(2-isopropoxyacetyl)-4-[(5-methyl-3H-imidazol-4-yl)methyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-(isopropoxyacetyl)-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: 14.055381
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.462252
• LogD (pH = 7.4): -1.7442964
• Log P: -1.6992898
• 摩尔折射率: 92.9088 cm^3
• 极化性: 37.233334 Å^3
• 极化表面积: 95.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.62
• LOG S: -2.68
• 极化表面积: 95.6 Å^2
• 可自由旋转的化学键: 5