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

• ChemBase编号: 317885
• 分子式: C21H26N4O4
• 平均质量: 398.45554
• 单一同位素质量: 398.19540533
• SMILES: N1(C(=O)NCC1=O)CC(=O)N1CCC2(CN(C(=O)CC2)Cc2ccccc2)CC1
• Canonical SMILES: O=C(N1CCC2(CC1)CCC(=O)N(C2)Cc1ccccc1)CN1C(=O)CNC1=O
• InChI: InChI=1S/C21H26N4O4/c26-17-6-7-21(15-24(17)13-16-4-2-1-3-5-16)8-10-23(11-9-21)19(28)14-25-18(27)12-22-20(25)29/h1-5H,6-15H2,(H,22,29)
• InChIKey: RXKSQGXUUJRIEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-{2-benzyl-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl}-2-oxoethyl)imidazolidine-2,4-dione
• IUPAC传统名: 3-(2-{2-benzyl-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl}-2-oxoethyl)imidazolidine-2,4-dione
• 别名: 3-[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: 12.132772
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.49913535
• LogD (pH = 7.4): -0.49914306
• Log P: -0.4991351
• 摩尔折射率: 105.4177 cm^3
• 极化性: 40.6556 Å^3
• 极化表面积: 90.03 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: 1
• Log P: 0.21
• LOG S: -3.59
• 极化表面积: 90.03 Å^2
• 可自由旋转的化学键: 4