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

• ChemBase编号: 445993
• 分子式: C18H28N2O2S
• 平均质量: 336.49212
• 单一同位素质量: 336.18714915
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CCN2Cc1c(CC)cccc1)CCC
• Canonical SMILES: CCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1ccccc1CC
• InChI: InChI=1S/C18H28N2O2S/c1-3-9-19-10-11-20(18-14-23(21,22)13-17(18)19)12-16-8-6-5-7-15(16)4-2/h5-8,17-18H,3-4,9-14H2,1-2H3/t17-,18+/m1/s1
• InChIKey: HMHGWQPOPNPCLZ-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-[(2-ethylphenyl)methyl]-4-propyl-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-[(2-ethylphenyl)methyl]-4-propyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-(2-ethylbenzyl)-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): 1.0559072
• LogD (pH = 7.4): 2.2807205
• Log P: 2.3789735
• 摩尔折射率: 94.5078 cm^3
• 极化性: 38.115494 Å^3
• 极化表面积: 40.62 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: 4
• 质子供体: 0
• Log P: 2.4
• LOG S: -2.69
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 5