(4aS,7aR)-1-(1H-imidazol-2-ylmethyl)-4-[(2E)-3-phenylprop-2-en-1-yl]-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 316847
• 分子式: C19H24N4O2S
• 平均质量: 372.48446
• 单一同位素质量: 372.16199703
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CCN2Cc1ncc[nH]1)C/C=C/c1ccccc1
• Canonical SMILES: O=S1(=O)C[C@@H]2[C@H](C1)N(CCN2C/C=C/c1ccccc1)Cc1ncc[nH]1
• InChI: InChI=1S/C19H24N4O2S/c24-26(25)14-17-18(15-26)23(13-19-20-8-9-21-19)12-11-22(17)10-4-7-16-5-2-1-3-6-16/h1-9,17-18H,10-15H2,(H,20,21)/b7-4+/t17-,18+/m1/s1
• InChIKey: KTKLOPADCLOACL-JLLHVBAKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.618166
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.044410836
• LogD (pH = 7.4): 0.7997101
• Log P: 0.8307383
• 摩尔折射率: 102.806 cm^3
• 极化性: 40.75123 Å^3
• 极化表面积: 69.3 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: 5
• 质子供体: 1
• Log P: 1.13
• LOG S: -1.87
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 5