5,5-dimethyl-1-{2-oxo-2-[6-oxo-7-(propan-2-yl)-2,7-diazaspiro[4.5]decan-2-yl]ethyl}imidazolidine-2,4-dione

• ChemBase编号: 837870
• 分子式: C18H28N4O4
• 平均质量: 364.43932
• 单一同位素质量: 364.2110554
• SMILES: N1(C(=O)NC(=O)C1(C)C)CC(=O)N1CC2(C(=O)N(C(C)C)CCC2)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2=O)C(C)C)CN1C(=O)NC(=O)C1(C)C
• InChI: InChI=1S/C18H28N4O4/c1-12(2)21-8-5-6-18(15(21)25)7-9-20(11-18)13(23)10-22-16(26)19-14(24)17(22,3)4/h12H,5-11H2,1-4H3,(H,19,24,26)
• InChIKey: MKYROOYWFHIRKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,5-dimethyl-1-{2-oxo-2-[6-oxo-7-(propan-2-yl)-2,7-diazaspiro[4.5]decan-2-yl]ethyl}imidazolidine-2,4-dione
• IUPAC传统名: 1-(2-{7-isopropyl-6-oxo-2,7-diazaspiro[4.5]decan-2-yl}-2-oxoethyl)-5,5-dimethylimidazolidine-2,4-dione
• 别名: 1-[2-(7-isopropyl-6-oxo-2,7-diazaspiro[4.5]dec-2-yl)-2-oxoethyl]-5,5-dimethylimidazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 10.144607
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.38133967
• LogD (pH = 7.4): -0.38210177
• Log P: -0.38132942
• 摩尔折射率: 94.6305 cm^3
• 极化性: 36.626705 Å^3
• 极化表面积: 90.03 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: 0.47
• LOG S: -2.26
• 极化表面积: 90.03 Å^2
• 可自由旋转的化学键: 3