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

• ChemBase编号: 406211
• 分子式: C17H24N4O4
• 平均质量: 348.39686
• 单一同位素质量: 348.17975527
• SMILES: N1(C(=O)OC(C1=O)(C)C)CC(=O)N1CCC(Cn2ncc(c2)C)CC1
• Canonical SMILES: Cc1cnn(c1)CC1CCN(CC1)C(=O)CN1C(=O)OC(C1=O)(C)C
• InChI: InChI=1S/C17H24N4O4/c1-12-8-18-20(9-12)10-13-4-6-19(7-5-13)14(22)11-21-15(23)17(2,3)25-16(21)24/h8-9,13H,4-7,10-11H2,1-3H3
• InChIKey: OEIOGMTYIASARY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.090986
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.83418036
• LogD (pH = 7.4): 0.83430225
• Log P: 0.83430386
• 摩尔折射率: 101.184 cm^3
• 极化性: 34.58559 Å^3
• 极化表面积: 84.74 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: 5
• 质子供体: 0
• Log P: 1.3
• LOG S: -2.85
• 极化表面积: 84.74 Å^2
• 可自由旋转的化学键: 4