5-{2-oxo-2-[3-oxo-2-(prop-2-en-1-yl)-2,9-diazaspiro[5.5]undecan-9-yl]ethyl}imidazolidine-2,4-dione

• ChemBase编号: 597336
• 分子式: C17H24N4O4
• 平均质量: 348.39686
• 单一同位素质量: 348.17975527
• SMILES: N1C(=O)NC(C1=O)CC(=O)N1CCC2(CN(C(=O)CC2)CC=C)CC1
• Canonical SMILES: C=CCN1CC2(CCC1=O)CCN(CC2)C(=O)CC1NC(=O)NC1=O
• InChI: InChI=1S/C17H24N4O4/c1-2-7-21-11-17(4-3-13(21)22)5-8-20(9-6-17)14(23)10-12-15(24)19-16(25)18-12/h2,12H,1,3-11H2,(H2,18,19,24,25)
• InChIKey: IASHBDVSDPTUJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-oxo-2-[3-oxo-2-(prop-2-en-1-yl)-2,9-diazaspiro[5.5]undecan-9-yl]ethyl}imidazolidine-2,4-dione
• IUPAC传统名: 5-{2-oxo-2-[3-oxo-2-(prop-2-en-1-yl)-2,9-diazaspiro[5.5]undecan-9-yl]ethyl}imidazolidine-2,4-dione
• 别名: 5-[2-(2-allyl-3-oxo-2,9-diazaspiro[5.5]undec-9-yl)-2-oxoethyl]-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 9.631072
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.2670975
• LogD (pH = 7.4): -1.2695799
• Log P: -1.2670654
• 摩尔折射率: 89.5158 cm^3
• 极化性: 34.549824 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: -0.78
• LOG S: -2.38
• 极化表面积: 98.82 Å^2
• 可自由旋转的化学键: 4