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

• ChemBase编号: 502149
• 分子式: C16H22N2O4S2
• 平均质量: 370.48688
• 单一同位素质量: 370.10209919
• SMILES: S1(=O)(=O)C[C@@H]2[C@@H](N(Cc3c(SC)cccc3)CCN2CC(=O)O)C1
• Canonical SMILES: CSc1ccccc1CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)CC(=O)O
• InChI: InChI=1S/C16H22N2O4S2/c1-23-15-5-3-2-4-12(15)8-17-6-7-18(9-16(19)20)14-11-24(21,22)10-13(14)17/h2-5,13-14H,6-11H2,1H3,(H,19,20)/t13-,14+/m0/s1
• InChIKey: FKZMHHFLKMBWFY-UONOGXRCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.7577865
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.9293439
• LogD (pH = 7.4): -2.5373423
• Log P: -1.9115086
• 摩尔折射率: 94.4365 cm^3
• 极化性: 38.099022 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: 6
• 质子供体: 1
• Log P: 1.03
• LOG S: -4.85
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 5