3-{2-[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]-2-oxoethyl}-5,5-dimethyl-1,3-oxazolidine-2,4-dione

• ChemBase编号: 514485
• 分子式: C16H22N4O4
• 平均质量: 334.37028
• 单一同位素质量: 334.1641052
• SMILES: N1(C(=O)OC(C1=O)(C)C)CC(=O)N1CC(n2nc(cc2C)C)CC1
• Canonical SMILES: Cc1cc(n(n1)C1CCN(C1)C(=O)CN1C(=O)OC(C1=O)(C)C)C
• InChI: InChI=1S/C16H22N4O4/c1-10-7-11(2)20(17-10)12-5-6-18(8-12)13(21)9-19-14(22)16(3,4)24-15(19)23/h7,12H,5-6,8-9H2,1-4H3
• InChIKey: LXIUUYDJKJBLFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]-2-oxoethyl}-5,5-dimethyl-1,3-oxazolidine-2,4-dione
• IUPAC传统名: 3-{2-[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]-2-oxoethyl}-5,5-dimethyl-1,3-oxazolidine-2,4-dione
• 别名: 3-{2-[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]-2-oxoethyl}-5,5-dimethyl-1,3-oxazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 16.071451
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.12848456
• LogD (pH = 7.4): 0.13121848
• Log P: 0.13125345
• 摩尔折射率: 96.2006 cm^3
• 极化性: 32.757072 Å^3
• 极化表面积: 84.74 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.1
• LOG S: -2.58
• 极化表面积: 84.74 Å^2
• 可自由旋转的化学键: 3