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

• ChemBase编号: 512647
• 分子式: C14H22N4O6S
• 平均质量: 374.41268
• 单一同位素质量: 374.12600544
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CCC(=O)O)CCN2Cc1nc(no1)COC
• Canonical SMILES: COCc1noc(n1)CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)CCC(=O)O
• InChI: InChI=1S/C14H22N4O6S/c1-23-7-12-15-13(24-16-12)6-18-5-4-17(3-2-14(19)20)10-8-25(21,22)9-11(10)18/h10-11H,2-9H2,1H3,(H,19,20)/t10-,11+/m1/s1
• InChIKey: SERFYSIRVWIYSK-MNOVXSKESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.2147539
• 质子受体: 9
• 质子供体: 1
• LogD (pH = 5.5): -3.7184772
• LogD (pH = 7.4): -4.7250876
• Log P: -3.6526074
• 摩尔折射率: 87.3979 cm^3
• 极化性: 34.75252 Å^3
• 极化表面积: 126.07 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 10
• 质子供体: 1
• Log P: -1.36
• LOG S: -2.84
• 极化表面积: 126.07 Å^2
• 可自由旋转的化学键: 7