(4aS,7aR)-1-[(3-chloro-5-fluoro-4-methoxyphenyl)methyl]-4-methyl-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 517628
• 分子式: C15H20ClFN2O3S
• 平均质量: 362.8473032
• 单一同位素质量: 362.08671941
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CCN2Cc1cc(c(c(c1)F)OC)Cl)C
• Canonical SMILES: COc1c(F)cc(cc1Cl)CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C
• InChI: InChI=1S/C15H20ClFN2O3S/c1-18-3-4-19(14-9-23(20,21)8-13(14)18)7-10-5-11(16)15(22-2)12(17)6-10/h5-6,13-14H,3-4,7-9H2,1-2H3/t13-,14+/m1/s1
• InChIKey: LZHAKSPKDCAFGG-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-[(3-chloro-5-fluoro-4-methoxyphenyl)methyl]-4-methyl-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-[(3-chloro-5-fluoro-4-methoxyphenyl)methyl]-4-methyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-(3-chloro-5-fluoro-4-methoxybenzyl)-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): 0.5764673
• LogD (pH = 7.4): 1.1168191
• Log P: 1.1307285
• 摩尔折射率: 87.0774 cm^3
• 极化性: 35.002064 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: 0.37
• LOG S: -1.15
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 3