2-[(4aR,7aS)-6,6-dioxo-4-[2-(phenylsulfanyl)ethyl]-octahydro-6λ6-thieno[3,4-b]piperazin-1-yl]acetic acid

• ChemBase编号: 847737
• 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](C1)N(CCN2CC(=O)O)CCSc1ccccc1
• Canonical SMILES: OC(=O)CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)CCSc1ccccc1
• InChI: InChI=1S/C16H22N2O4S2/c19-16(20)10-18-7-6-17(14-11-24(21,22)12-15(14)18)8-9-23-13-4-2-1-3-5-13/h1-5,14-15H,6-12H2,(H,19,20)/t14-,15+/m0/s1
• InChIKey: RFMXGCLAVKWVDY-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4aR,7aS)-6,6-dioxo-4-[2-(phenylsulfanyl)ethyl]-octahydro-6λ^6-thieno[3,4-b]piperazin-1-yl]acetic acid
• IUPAC传统名: [(4aR,7aS)-6,6-dioxo-4-[2-(phenylsulfanyl)ethyl]-hexahydro-6λ^6-thieno[3,4-b]piperazin-1-yl]acetic acid
• 别名: [(4aR*,7aS*)-6,6-dioxido-4-[2-(phenylthio)ethyl]hexahydrothieno[3,4-b]pyrazin-1(2H)-yl]acetic acid

理论计算性质

JChem

• Acid pKa: 3.0785058
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.0086384
• LogD (pH = 7.4): -2.736039
• Log P: -1.9823247
• 摩尔折射率: 94.1161 cm^3
• 极化性: 38.103214 Å^3
• 极化表面积: 77.92 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: 6
• 质子供体: 1
• Log P: 1.43
• LOG S: -5.19
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 6