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

• ChemBase编号: 498170
• 分子式: C17H24F2N2O2S
• 平均质量: 358.4464664
• 单一同位素质量: 358.15265546
• SMILES: S1(=O)(=O)C[C@H]2[C@H](N(CCN2Cc2c(F)cccc2F)CC(C)C)C1
• Canonical SMILES: CC(CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1c(F)cccc1F)C
• InChI: InChI=1S/C17H24F2N2O2S/c1-12(2)8-20-6-7-21(17-11-24(22,23)10-16(17)20)9-13-14(18)4-3-5-15(13)19/h3-5,12,16-17H,6-11H2,1-2H3/t16-,17+/m1/s1
• InChIKey: IUKIPFJNXJJNGG-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-[(2,6-difluorophenyl)methyl]-4-(2-methylpropyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-[(2,6-difluorophenyl)methyl]-4-(2-methylpropyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-(2,6-difluorobenzyl)-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): 0.976598
• LogD (pH = 7.4): 2.012739
• Log P: 2.07136
• 摩尔折射率: 89.77 cm^3
• 极化性: 35.730946 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: 1.9
• LOG S: -2.43
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4