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

• ChemBase编号: 849437
• 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)CC)CCN([C@H]2C1)Cc1c(CC)cccc1
• Canonical SMILES: CCC(=O)N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1ccccc1CC
• InChI: InChI=1S/C18H26N2O3S/c1-3-14-7-5-6-8-15(14)11-19-9-10-20(18(21)4-2)17-13-24(22,23)12-16(17)19/h5-8,16-17H,3-4,9-13H2,1-2H3/t16-,17+/m0/s1
• InChIKey: MRPTVOXCVFOHRB-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-[(2-ethylphenyl)methyl]-4-propanoyl-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-[(2-ethylphenyl)methyl]-4-propanoyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-(2-ethylbenzyl)-4-propionyloctahydrothieno[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): 1.175041
• LogD (pH = 7.4): 1.4227927
• Log P: 1.4270734
• 摩尔折射率: 94.1333 cm^3
• 极化性: 37.802967 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: 2.1
• LOG S: -3.55
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 4