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

• ChemBase编号: 354311
• 分子式: C19H24N4O3S
• 平均质量: 388.48386
• 单一同位素质量: 388.15691165
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)Cn3c(ncc3)c3ccccc3)CCN([C@@H]2C1)CC
• Canonical SMILES: CCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)Cn1ccnc1c1ccccc1
• InChI: InChI=1S/C19H24N4O3S/c1-2-21-10-11-23(17-14-27(25,26)13-16(17)21)18(24)12-22-9-8-20-19(22)15-6-4-3-5-7-15/h3-9,16-17H,2,10-14H2,1H3/t16-,17+/m1/s1
• InChIKey: WUWIKAPKAVMINO-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-ethyl-4-[2-(2-phenyl-1H-imidazol-1-yl)acetyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-ethyl-4-[2-(2-phenylimidazol-1-yl)acetyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-ethyl-4-[(2-phenyl-1H-imidazol-1-yl)acetyl]octahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.5120524
• LogD (pH = 7.4): 0.18440826
• Log P: 0.20543341
• 摩尔折射率: 112.4522 cm^3
• 极化性: 41.280846 Å^3
• 极化表面积: 75.51 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: 5
• 质子供体: 0
• Log P: 0.93
• LOG S: -2.83
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 4