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

• ChemBase编号: 660225
• 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](C1)N(CCN2Cc1ncc[nH]1)CCCc1ccccc1
• Canonical SMILES: O=S1(=O)C[C@@H]2[C@H](C1)N(CCN2CCCc1ccccc1)Cc1ncc[nH]1
• InChI: InChI=1S/C19H26N4O2S/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/h1-3,5-6,8-9,17-18H,4,7,10-15H2,(H,20,21)/t17-,18+/m1/s1
• InChIKey: HYPVDWBIKCHUJL-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(1H-imidazol-2-ylmethyl)-4-(3-phenylpropyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(1H-imidazol-2-ylmethyl)-4-(3-phenylpropyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-(1H-imidazol-2-ylmethyl)-4-(3-phenylpropyl)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): -0.58800447
• LogD (pH = 7.4): 0.87820745
• Log P: 0.9540525
• 摩尔折射率: 101.8434 cm^3
• 极化性: 40.844296 Å^3
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.36
• LOG S: -2.08
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 6