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

• ChemBase编号: 455208
• 分子式: C18H26N2O5S
• 平均质量: 382.47444
• 单一同位素质量: 382.15624294
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)C(C)C)CCN([C@H]2C1)Cc1cc(c(cc1)OC)O
• Canonical SMILES: COc1ccc(cc1O)CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C(=O)C(C)C
• InChI: InChI=1S/C18H26N2O5S/c1-12(2)18(22)20-7-6-19(14-10-26(23,24)11-15(14)20)9-13-4-5-17(25-3)16(21)8-13/h4-5,8,12,14-15,21H,6-7,9-11H2,1-3H3/t14-,15+/m0/s1
• InChIKey: PZERXPFTJFLUFE-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-[(3-hydroxy-4-methoxyphenyl)methyl]-4-(2-methylpropanoyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-[(3-hydroxy-4-methoxyphenyl)methyl]-4-(2-methylpropanoyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: 5-{[(4aS*,7aR*)-4-isobutyryl-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]methyl}-2-methoxyphenol

理论计算性质

JChem

• Acid pKa: 9.851724
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.529932
• LogD (pH = 7.4): 0.54904145
• Log P: 0.550833
• 摩尔折射率: 97.5097 cm^3
• 极化性: 39.20821 Å^3
• 极化表面积: 87.15 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: 6
• 质子供体: 1
• Log P: 0.43
• LOG S: -2.36
• 极化表面积: 87.15 Å^2
• 可自由旋转的化学键: 4