(4aR,7aS)-1-(2-hydroxyethyl)-4-{[3-(trifluoromethyl)phenyl]methyl}-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 858483
• 分子式: C16H21F3N2O3S
• 平均质量: 378.4097496
• 单一同位素质量: 378.1224982
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CCN2Cc1cc(C(F)(F)F)ccc1)CCO
• Canonical SMILES: OCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C16H21F3N2O3S/c17-16(18,19)13-3-1-2-12(8-13)9-21-5-4-20(6-7-22)14-10-25(23,24)11-15(14)21/h1-3,8,14-15,22H,4-7,9-11H2/t14-,15+/m1/s1
• InChIKey: RVVJOJPGLBTLTN-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-(2-hydroxyethyl)-4-{[3-(trifluoromethyl)phenyl]methyl}-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-(2-hydroxyethyl)-4-{[3-(trifluoromethyl)phenyl]methyl}-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: 2-[(4aR*,7aS*)-6,6-dioxido-4-[3-(trifluoromethyl)benzyl]hexahydrothieno[3,4-b]pyrazin-1(2H)-yl]ethanol

理论计算性质

JChem

• Acid pKa: 15.592457
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.20491077
• LogD (pH = 7.4): 0.71675116
• Log P: 0.72939956
• 摩尔折射率: 87.859 cm^3
• 极化性: 34.44659 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.65
• LOG S: -1.51
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 5