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

• ChemBase编号: 750139
• 分子式: C19H24N2O4S
• 平均质量: 376.46986
• 单一同位素质量: 376.14567826
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)C)CCN([C@H]2C1)Cc1ccc(C#CCCO)cc1
• Canonical SMILES: OCCC#Cc1ccc(cc1)CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C(=O)C
• InChI: InChI=1S/C19H24N2O4S/c1-15(23)21-10-9-20(18-13-26(24,25)14-19(18)21)12-17-7-5-16(6-8-17)4-2-3-11-22/h5-8,18-19,22H,3,9-14H2,1H3/t18-,19+/m0/s1
• InChIKey: XQGWZESPAIGEQY-RBUKOAKNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.596411
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.3387208
• LogD (pH = 7.4): -0.237749
• Log P: -0.23629712
• 摩尔折射率: 97.067 cm^3
• 极化性: 39.25324 Å^3
• 极化表面积: 77.92 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: 0.86
• LOG S: -2.68
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 5