5,5-dimethyl-3-{2-oxo-2-[(2S)-2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]ethyl}-1,3-oxazolidine-2,4-dione

• ChemBase编号: 744379
• 分子式: C16H22N4O5
• 平均质量: 350.36968
• 单一同位素质量: 350.15901982
• SMILES: N1(C(=O)OC(C1=O)(C)C)CC(=O)N1[C@H](c2nc(no2)C(C)C)CCC1
• Canonical SMILES: CC(c1noc(n1)[C@@H]1CCCN1C(=O)CN1C(=O)OC(C1=O)(C)C)C
• InChI: InChI=1S/C16H22N4O5/c1-9(2)12-17-13(25-18-12)10-6-5-7-19(10)11(21)8-20-14(22)16(3,4)24-15(20)23/h9-10H,5-8H2,1-4H3/t10-/m0/s1
• InChIKey: JESVEDAIUQRSAO-JTQLQIEISA-N

名称和登记号

名称

• IUPAC标准名: 5,5-dimethyl-3-{2-oxo-2-[(2S)-2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]ethyl}-1,3-oxazolidine-2,4-dione
• IUPAC传统名: 3-{2-[(2S)-2-(3-isopropyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-2-oxoethyl}-5,5-dimethyl-1,3-oxazolidine-2,4-dione
• 别名: 3-{2-[(2S)-2-(3-isopropyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-2-oxoethyl}-5,5-dimethyl-1,3-oxazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 15.973748
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.54615
• LogD (pH = 7.4): 1.54615
• Log P: 1.54615
• 摩尔折射率: 86.5682 cm^3
• 极化性: 33.062115 Å^3
• 极化表面积: 105.84 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 0.74
• LOG S: -2.39
• 极化表面积: 105.84 Å^2
• 可自由旋转的化学键: 4