1,3-dimethyl-5-[2-oxo-2-(5,6,7,8-tetrahydro-1,6-naphthyridin-6-yl)ethyl]imidazolidine-2,4-dione

• ChemBase编号: 847214
• 分子式: C15H18N4O3
• 平均质量: 302.32842
• 单一同位素质量: 302.13789046
• SMILES: N1(C(=O)N(C(C1=O)CC(=O)N1Cc2c(CC1)nccc2)C)C
• Canonical SMILES: O=C(N1CCc2c(C1)cccn2)CC1N(C)C(=O)N(C1=O)C
• InChI: InChI=1S/C15H18N4O3/c1-17-12(14(21)18(2)15(17)22)8-13(20)19-7-5-11-10(9-19)4-3-6-16-11/h3-4,6,12H,5,7-9H2,1-2H3
• InChIKey: WMGOMOKTCNOERX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl-5-[2-oxo-2-(5,6,7,8-tetrahydro-1,6-naphthyridin-6-yl)ethyl]imidazolidine-2,4-dione
• IUPAC传统名: 5-[2-(7,8-dihydro-5H-1,6-naphthyridin-6-yl)-2-oxoethyl]-1,3-dimethylimidazolidine-2,4-dione
• 别名: 5-[2-(7,8-dihydro-1,6-naphthyridin-6(5H)-yl)-2-oxoethyl]-1,3-dimethyl-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 14.17659
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.8818245
• LogD (pH = 7.4): -0.8592895
• Log P: -0.8589939
• 摩尔折射率: 78.1719 cm^3
• 极化性: 30.076916 Å^3
• 极化表面积: 73.82 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -1.42
• LOG S: -0.2
• 极化表面积: 73.82 Å^2
• 可自由旋转的化学键: 2