5-{2-[2-(3-methylbut-2-en-1-yl)-3-oxo-2,8-diazaspiro[4.5]decan-8-yl]-2-oxoethyl}imidazolidine-2,4-dione

• ChemBase编号: 629152
• 分子式: C18H26N4O4
• 平均质量: 362.42344
• 单一同位素质量: 362.19540533
• SMILES: N1C(=O)NC(C1=O)CC(=O)N1CCC2(CN(C(=O)C2)CC=C(C)C)CC1
• Canonical SMILES: O=C1NC(=O)C(N1)CC(=O)N1CCC2(CC1)CC(=O)N(C2)CC=C(C)C
• InChI: InChI=1S/C18H26N4O4/c1-12(2)3-6-22-11-18(10-15(22)24)4-7-21(8-5-18)14(23)9-13-16(25)20-17(26)19-13/h3,13H,4-11H2,1-2H3,(H2,19,20,25,26)
• InChIKey: IUJUTFWHHGNIHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-[2-(3-methylbut-2-en-1-yl)-3-oxo-2,8-diazaspiro[4.5]decan-8-yl]-2-oxoethyl}imidazolidine-2,4-dione
• IUPAC传统名: 5-{2-[2-(3-methylbut-2-en-1-yl)-3-oxo-2,8-diazaspiro[4.5]decan-8-yl]-2-oxoethyl}imidazolidine-2,4-dione
• 别名: 5-{2-[2-(3-methylbut-2-en-1-yl)-3-oxo-2,8-diazaspiro[4.5]dec-8-yl]-2-oxoethyl}imidazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 9.629223
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.0816702
• LogD (pH = 7.4): -1.084163
• Log P: -1.0816379
• 摩尔折射率: 94.8703 cm^3
• 极化性: 36.378063 Å^3
• 极化表面积: 98.82 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: 4
• 质子供体: 2
• Log P: 0.07
• LOG S: -3.21
• 极化表面积: 98.82 Å^2
• 可自由旋转的化学键: 4