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

• ChemBase编号: 550013
• 分子式: C19H26N4O2S
• 平均质量: 374.50034
• 单一同位素质量: 374.17764709
• SMILES: S1(=O)(=O)C[C@H]2[C@H](N(Cc3c(CC)cccc3)CCN2Cc2ncc[nH]2)C1
• Canonical SMILES: CCc1ccccc1CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1ncc[nH]1
• InChI: InChI=1S/C19H26N4O2S/c1-2-15-5-3-4-6-16(15)11-22-9-10-23(12-19-20-7-8-21-19)18-14-26(24,25)13-17(18)22/h3-8,17-18H,2,9-14H2,1H3,(H,20,21)/t17-,18+/m1/s1
• InChIKey: AHJFBUXQQVIOGZ-MSOLQXFVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.618167
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.15139785
• LogD (pH = 7.4): 1.1243092
• Log P: 1.1788127
• 摩尔折射率: 102.1296 cm^3
• 极化性: 40.8399 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: 1.45
• LOG S: -2.16
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 5