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

• ChemBase编号: 789408
• 分子式: C18H27FN2O2S
• 平均质量: 354.4825832
• 单一同位素质量: 354.17772733
• SMILES: S1(=O)(=O)C[C@@H]2[C@@H](N(Cc3c(c(F)ccc3)C)CCN2CC(C)C)C1
• Canonical SMILES: CC(CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1cccc(c1C)F)C
• InChI: InChI=1S/C18H27FN2O2S/c1-13(2)9-20-7-8-21(18-12-24(22,23)11-17(18)20)10-15-5-4-6-16(19)14(15)3/h4-6,13,17-18H,7-12H2,1-3H3/t17-,18+/m1/s1
• InChIKey: ZZWCNTZNDQYQTE-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-[(3-fluoro-2-methylphenyl)methyl]-4-(2-methylpropyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-[(3-fluoro-2-methylphenyl)methyl]-4-(2-methylpropyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-(3-fluoro-2-methylbenzyl)-4-isobutyloctahydrothieno[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): 1.074998
• LogD (pH = 7.4): 2.3340187
• Log P: 2.4420795
• 摩尔折射率: 94.5948 cm^3
• 极化性: 37.77973 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.27
• LOG S: -2.71
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4