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

• ChemBase编号: 508245
• 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)C)OC)C
• Canonical SMILES: COc1cc(C)ccc1CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C
• InChI: InChI=1S/C16H24N2O3S/c1-12-4-5-13(16(8-12)21-3)9-18-7-6-17(2)14-10-22(19,20)11-15(14)18/h4-5,8,14-15H,6-7,9-11H2,1-3H3/t14-,15+/m1/s1
• InChIKey: CUJSOXJCYXFNHE-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-[(2-methoxy-4-methylphenyl)methyl]-4-methyl-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-[(2-methoxy-4-methylphenyl)methyl]-4-methyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-(2-methoxy-4-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): 0.2000463
• LogD (pH = 7.4): 0.87613726
• Log P: 0.89740324
• 摩尔折射率: 87.0974 cm^3
• 极化性: 35.111996 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