3-[(4aR,7aS)-6,6-dioxo-4-[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]-octahydro-6λ6-thieno[3,4-b]piperazin-1-yl]propanoic acid

• ChemBase编号: 512124
• 分子式: C14H21N3O7S
• 平均质量: 375.39744
• 单一同位素质量: 375.11002103
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)CN3C(=O)OCC3)CCN([C@@H]2C1)CCC(=O)O
• Canonical SMILES: OC(=O)CCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)CN1CCOC1=O
• InChI: InChI=1S/C14H21N3O7S/c18-12(7-16-5-6-24-14(16)21)17-4-3-15(2-1-13(19)20)10-8-25(22,23)9-11(10)17/h10-11H,1-9H2,(H,19,20)/t10-,11+/m1/s1
• InChIKey: RXABJDSETKBUII-MNOVXSKESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.9564176
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -4.8440895
• LogD (pH = 7.4): -6.0186806
• Log P: -4.59098
• 摩尔折射率: 83.3904 cm^3
• 极化性: 33.97119 Å^3
• 极化表面积: 124.53 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: 8
• 质子供体: 1
• Log P: -1.51
• LOG S: -1.96
• 极化表面积: 124.53 Å^2
• 可自由旋转的化学键: 5