5-{[(4aS,7aR)-4-(2-hydroxyethyl)-6,6-dioxo-octahydro-6λ6-thieno[3,4-b]piperazin-1-yl]methyl}-2-methoxybenzoic acid

• ChemBase编号: 313505
• 分子式: C17H24N2O6S
• 平均质量: 384.44726
• 单一同位素质量: 384.1355075
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CCN2Cc1cc(C(=O)O)c(cc1)OC)CCO
• Canonical SMILES: OCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1ccc(c(c1)C(=O)O)OC
• InChI: InChI=1S/C17H24N2O6S/c1-25-16-3-2-12(8-13(16)17(21)22)9-19-5-4-18(6-7-20)14-10-26(23,24)11-15(14)19/h2-3,8,14-15,20H,4-7,9-11H2,1H3,(H,21,22)/t14-,15+/m1/s1
• InChIKey: OMXUFBHVLZFBBT-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: 5-{[(4aS,7aR)-4-(2-hydroxyethyl)-6,6-dioxo-octahydro-6λ^6-thieno[3,4-b]piperazin-1-yl]methyl}-2-methoxybenzoic acid
• IUPAC传统名: 5-{[(4aS,7aR)-4-(2-hydroxyethyl)-6,6-dioxo-hexahydro-6λ^6-thieno[3,4-b]piperazin-1-yl]methyl}-2-methoxybenzoic acid
• 别名: 5-{[(4aS*,7aR*)-4-(2-hydroxyethyl)-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]methyl}-2-methoxybenzoic acid

理论计算性质

JChem

• Acid pKa: 3.4858875
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -2.965578
• LogD (pH = 7.4): -3.9145718
• Log P: -2.9060812
• 摩尔折射率: 95.6047 cm^3
• 极化性: 38.224766 Å^3
• 极化表面积: 107.38 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 2
• Log P: -0.64
• LOG S: -1.46
• 极化表面积: 107.38 Å^2
• 可自由旋转的化学键: 6