(4aR,7aS)-1-(2-methoxyethyl)-4-(4-methylpent-3-en-1-yl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 850137
• 分子式: C15H28N2O3S
• 平均质量: 316.45942
• 单一同位素质量: 316.18206377
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CCN2CCC=C(C)C)CCOC
• Canonical SMILES: COCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)CCC=C(C)C
• InChI: InChI=1S/C15H28N2O3S/c1-13(2)5-4-6-16-7-8-17(9-10-20-3)15-12-21(18,19)11-14(15)16/h5,14-15H,4,6-12H2,1-3H3/t14-,15+/m0/s1
• InChIKey: XDBUWAUWTAINJP-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-(2-methoxyethyl)-4-(4-methylpent-3-en-1-yl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-(2-methoxyethyl)-4-(4-methylpent-3-en-1-yl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-(2-methoxyethyl)-4-(4-methylpent-3-en-1-yl)octahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.82092285
• LogD (pH = 7.4): 0.33812973
• Log P: 0.42011178
• 摩尔折射率: 85.8971 cm^3
• 极化性: 34.582043 Å^3
• 极化表面积: 49.85 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: 0
• Log P: 1.33
• LOG S: -1.64
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6