5,5-dimethyl-1-{2-oxo-2-[3-(pyridin-3-yl)azetidin-1-yl]ethyl}imidazolidine-2,4-dione

• ChemBase编号: 558605
• 分子式: C15H18N4O3
• 平均质量: 302.32842
• 单一同位素质量: 302.13789046
• SMILES: N1(C(=O)NC(=O)C1(C)C)CC(=O)N1CC(C1)c1cnccc1
• Canonical SMILES: O=C(N1CC(C1)c1cccnc1)CN1C(=O)NC(=O)C1(C)C
• InChI: InChI=1S/C15H18N4O3/c1-15(2)13(21)17-14(22)19(15)9-12(20)18-7-11(8-18)10-4-3-5-16-6-10/h3-6,11H,7-9H2,1-2H3,(H,17,21,22)
• InChIKey: LOZWDJDUJWPBNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,5-dimethyl-1-{2-oxo-2-[3-(pyridin-3-yl)azetidin-1-yl]ethyl}imidazolidine-2,4-dione
• IUPAC传统名: 5,5-dimethyl-1-{2-oxo-2-[3-(pyridin-3-yl)azetidin-1-yl]ethyl}imidazolidine-2,4-dione
• 别名: 5,5-dimethyl-1-{2-oxo-2-[3-(3-pyridinyl)-1-azetidinyl]ethyl}-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 10.144609
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.90736395
• LogD (pH = 7.4): -0.824708
• Log P: -0.82273155
• 摩尔折射率: 78.1011 cm^3
• 极化性: 30.080269 Å^3
• 极化表面积: 82.61 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: 4
• 质子供体: 1
• Log P: -0.44
• LOG S: -1.04
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 3