5-{2-[2,2-bis(prop-2-en-1-yl)piperidin-1-yl]-2-oxoethyl}-1,3-dimethylimidazolidine-2,4-dione

• ChemBase编号: 674949
• 分子式: C18H27N3O3
• 平均质量: 333.42528
• 单一同位素质量: 333.20524174
• SMILES: N1(C(=O)N(C(C1=O)CC(=O)N1C(CC=C)(CC=C)CCCC1)C)C
• Canonical SMILES: C=CCC1(CC=C)CCCCN1C(=O)CC1N(C)C(=O)N(C1=O)C
• InChI: InChI=1S/C18H27N3O3/c1-5-9-18(10-6-2)11-7-8-12-21(18)15(22)13-14-16(23)20(4)17(24)19(14)3/h5-6,14H,1-2,7-13H2,3-4H3
• InChIKey: BTSBUWPAVKYXKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-[2,2-bis(prop-2-en-1-yl)piperidin-1-yl]-2-oxoethyl}-1,3-dimethylimidazolidine-2,4-dione
• IUPAC传统名: 5-{2-[2,2-bis(prop-2-en-1-yl)piperidin-1-yl]-2-oxoethyl}-1,3-dimethylimidazolidine-2,4-dione
• 别名: 5-[2-(2,2-diallylpiperidin-1-yl)-2-oxoethyl]-1,3-dimethylimidazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 14.172877
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4382166
• LogD (pH = 7.4): 1.4382174
• Log P: 1.4382175
• 摩尔折射率: 92.5216 cm^3
• 极化性: 35.584007 Å^3
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.05
• LOG S: -3.38
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 6