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

• ChemBase编号: 452730
• 分子式: C14H18Cl2N2O2S
• 平均质量: 349.27592
• 单一同位素质量: 348.04660419
• SMILES: S1(=O)(=O)C[C@@H]2N(Cc3c(Cl)cccc3Cl)CCN([C@@H]2C1)C
• Canonical SMILES: CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1c(Cl)cccc1Cl
• InChI: InChI=1S/C14H18Cl2N2O2S/c1-17-5-6-18(14-9-21(19,20)8-13(14)17)7-10-11(15)3-2-4-12(10)16/h2-4,13-14H,5-9H2,1H3/t13-,14+/m1/s1
• InChIKey: YQEPHPNTYQGCGX-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-[(2,6-dichlorophenyl)methyl]-4-methyl-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-[(2,6-dichlorophenyl)methyl]-4-methyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-(2,6-dichlorobenzyl)-4-methyloctahydrothieno[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): 1.2506981
• LogD (pH = 7.4): 1.7381077
• Log P: 1.7497425
• 摩尔折射率: 85.2026 cm^3
• 极化性: 34.623287 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.55
• LOG S: -2.06
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 2