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

• ChemBase编号: 851598
• 分子式: C16H20N2O6S
• 平均质量: 368.4048
• 单一同位素质量: 368.10420737
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)COc3c(C(=O)O)cc(cc3)C)CCN[C@H]2C1
• Canonical SMILES: Cc1ccc(c(c1)C(=O)O)OCC(=O)N1CCN[C@@H]2[C@H]1CS(=O)(=O)C2
• InChI: InChI=1S/C16H20N2O6S/c1-10-2-3-14(11(6-10)16(20)21)24-7-15(19)18-5-4-17-12-8-25(22,23)9-13(12)18/h2-3,6,12-13,17H,4-5,7-9H2,1H3,(H,20,21)/t12-,13+/m0/s1
• InChIKey: SPAUAEFAOWRJIW-QWHCGFSZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6982863
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.8959105
• LogD (pH = 7.4): -3.842408
• Log P: -2.8522925
• 摩尔折射率: 88.2164 cm^3
• 极化性: 35.420303 Å^3
• 极化表面积: 113.01 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: 7
• 质子供体: 2
• Log P: -0.25
• LOG S: -2.98
• 极化表面积: 113.01 Å^2
• 可自由旋转的化学键: 4