3-(2-oxo-2-{2-oxo-3-phenyl-1,8-diazaspiro[4.5]decan-8-yl}ethyl)imidazolidine-2,4-dione

• ChemBase编号: 482520
• 分子式: C19H22N4O4
• 平均质量: 370.40238
• 单一同位素质量: 370.1641052
• SMILES: N1(C(=O)NCC1=O)CC(=O)N1CCC2(NC(=O)C(C2)c2ccccc2)CC1
• Canonical SMILES: O=C(N1CCC2(CC1)CC(C(=O)N2)c1ccccc1)CN1C(=O)CNC1=O
• InChI: InChI=1S/C19H22N4O4/c24-15-11-20-18(27)23(15)12-16(25)22-8-6-19(7-9-22)10-14(17(26)21-19)13-4-2-1-3-5-13/h1-5,14H,6-12H2,(H,20,27)(H,21,26)
• InChIKey: ZGQZWHLBSJGCSD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.106787
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.2505654
• LogD (pH = 7.4): -1.2505736
• Log P: -1.2505653
• 摩尔折射率: 95.923 cm^3
• 极化性: 36.993362 Å^3
• 极化表面积: 98.82 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: 2
• Log P: -1.14
• LOG S: -2.24
• 极化表面积: 98.82 Å^2
• 可自由旋转的化学键: 3