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

• ChemBase编号: 454828
• 分子式: C19H26N4O3S
• 平均质量: 390.49974
• 单一同位素质量: 390.17256171
• SMILES: S1(=O)(=O)C[C@H]2[C@H](N(Cc3c(OCC)cccc3)CCN2Cc2ncc[nH]2)C1
• Canonical SMILES: CCOc1ccccc1CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1ncc[nH]1
• InChI: InChI=1S/C19H26N4O3S/c1-2-26-18-6-4-3-5-15(18)11-22-9-10-23(12-19-20-7-8-21-19)17-14-27(24,25)13-16(17)22/h3-8,16-17H,2,9-14H2,1H3,(H,20,21)/t16-,17+/m1/s1
• InChIKey: CSFVETHGNBUTMP-SJORKVTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 12.618166
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.42722696
• LogD (pH = 7.4): 0.38984528
• Log P: 0.41995934
• 摩尔折射率: 103.6992 cm^3
• 极化性: 41.60322 Å^3

Provided by Chembridge

• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 1
• Log P: 0.9
• LOG S: -1.81