5-(2-{2-benzyl-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl}-2-oxoethyl)imidazolidine-2,4-dione

• ChemBase编号: 385040
• 分子式: C21H26N4O4
• 平均质量: 398.45554
• 单一同位素质量: 398.19540533
• SMILES: N1C(=O)NC(C1=O)CC(=O)N1CCC2(CN(C(=O)CC2)Cc2ccccc2)CC1
• Canonical SMILES: O=C1NC(=O)C(N1)CC(=O)N1CCC2(CC1)CCC(=O)N(C2)Cc1ccccc1
• InChI: InChI=1S/C21H26N4O4/c26-17-6-7-21(14-25(17)13-15-4-2-1-3-5-15)8-10-24(11-9-21)18(27)12-16-19(28)23-20(29)22-16/h1-5,16H,6-14H2,(H2,22,23,28,29)
• InChIKey: KASCKDVZSUIXCM-UHFFFAOYSA-N

名称和登记号

名称

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

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): -0.27387407
• LogD (pH = 7.4): -0.2763566
• Log P: -0.27384216
• 摩尔折射率: 104.9657 cm^3
• 极化性: 40.6556 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: 0.04
• LOG S: -3.45
• 极化表面积: 98.82 Å^2
• 可自由旋转的化学键: 4