(4aS,7aR)-1-[2-(2-methylphenyl)acetyl]-4-propyl-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 497452
• 分子式: C18H26N2O3S
• 平均质量: 350.47564
• 单一同位素质量: 350.1664137
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)Cc3c(C)cccc3)CCN([C@@H]2C1)CCC
• Canonical SMILES: CCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)Cc1ccccc1C
• InChI: InChI=1S/C18H26N2O3S/c1-3-8-19-9-10-20(17-13-24(22,23)12-16(17)19)18(21)11-15-7-5-4-6-14(15)2/h4-7,16-17H,3,8-13H2,1-2H3/t16-,17+/m1/s1
• InChIKey: FQPPGKKWBPVZPT-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-[2-(2-methylphenyl)acetyl]-4-propyl-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-[2-(2-methylphenyl)acetyl]-4-propyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-[(2-methylphenyl)acetyl]-4-propyloctahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.946673
• LogD (pH = 7.4): 1.2651315
• Log P: 1.2711658
• 摩尔折射率: 94.2873 cm^3
• 极化性: 37.80464 Å^3
• 极化表面积: 57.69 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: 4
• 质子供体: 0
• Log P: 2.21
• LOG S: -3.64
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 4