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

• ChemBase编号: 851046
• 分子式: C15H24N4O6S
• 平均质量: 388.43926
• 单一同位素质量: 388.14165551
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CCC(=O)O)CCN2Cc1nc(no1)CCOC
• Canonical SMILES: COCCc1noc(n1)CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)CCC(=O)O
• InChI: InChI=1S/C15H24N4O6S/c1-24-7-3-13-16-14(25-17-13)8-19-6-5-18(4-2-15(20)21)11-9-26(22,23)10-12(11)19/h11-12H,2-10H2,1H3,(H,20,21)/t11-,12+/m1/s1
• InChIKey: DYEZDURPQXSVEV-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4aR,7aS)-4-{[3-(2-methoxyethyl)-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-(2-methoxyethyl)-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-(2-methoxyethyl)-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: -0.706683
• 质子受体: 9
• 质子供体: 1
• LogD (pH = 5.5): -3.5273874
• LogD (pH = 7.4): -4.529791
• Log P: -3.463202
• 摩尔折射率: 92.0973 cm^3
• 极化性: 36.4992 Å^3
• 极化表面积: 126.07 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 10
• 质子供体: 1
• Log P: -1.19
• LOG S: -3.09
• 极化表面积: 126.07 Å^2
• 可自由旋转的化学键: 8