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

• ChemBase编号: 328128
• 分子式: C16H24N2O3S
• 平均质量: 324.43836
• 单一同位素质量: 324.15076364
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CCN2Cc1c(cc(cc1)OC)C)C
• Canonical SMILES: COc1ccc(c(c1)C)CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C
• InChI: InChI=1S/C16H24N2O3S/c1-12-8-14(21-3)5-4-13(12)9-18-7-6-17(2)15-10-22(19,20)11-16(15)18/h4-5,8,15-16H,6-7,9-11H2,1-3H3/t15-,16+/m1/s1
• InChIKey: IQDWVUZKDRKYQO-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-[(4-methoxy-2-methylphenyl)methyl]-4-methyl-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-[(4-methoxy-2-methylphenyl)methyl]-4-methyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-(4-methoxy-2-methylbenzyl)-4-methyloctahydrothieno[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): 0.008648756
• LogD (pH = 7.4): 0.86196095
• Log P: 0.89740324
• 摩尔折射率: 87.0974 cm^3
• 极化性: 35.11201 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.72
• LOG S: -1.17
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 3