(4aR,7aS)-1-ethyl-4-{[4-(3-hydroxyprop-1-yn-1-yl)phenyl]methyl}-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 588108
• 分子式: C18H24N2O3S
• 平均质量: 348.45976
• 单一同位素质量: 348.15076364
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CCN2Cc1ccc(C#CCO)cc1)CC
• Canonical SMILES: CCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1ccc(cc1)C#CCO
• InChI: InChI=1S/C18H24N2O3S/c1-2-19-9-10-20(18-14-24(22,23)13-17(18)19)12-16-7-5-15(6-8-16)4-3-11-21/h5-8,17-18,21H,2,9-14H2,1H3/t17-,18+/m1/s1
• InChIKey: VACNGQNYPNJEMN-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-ethyl-4-{[4-(3-hydroxyprop-1-yn-1-yl)phenyl]methyl}-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-ethyl-4-{[4-(3-hydroxyprop-1-yn-1-yl)phenyl]methyl}-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: 3-(4-{[(4aS*,7aR*)-4-ethyl-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]methyl}phenyl)prop-2-yn-1-ol

理论计算性质

JChem

• Acid pKa: 14.117991
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.36566454
• LogD (pH = 7.4): 0.56145936
• Log P: 0.6049553
• 摩尔折射率: 92.7894 cm^3
• 极化性: 37.705975 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: 0.99
• LOG S: -1.58
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 5