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

• ChemBase编号: 516363
• 分子式: C21H28N4O3
• 平均质量: 384.47202
• 单一同位素质量: 384.21614078
• SMILES: C1(=O)NC(=O)CN1CC(=O)N1CC2(CN(CCc3ccccc3)CCC2)CC1
• Canonical SMILES: O=C1CN(C(=O)N1)CC(=O)N1CCC2(C1)CCCN(C2)CCc1ccccc1
• InChI: InChI=1S/C21H28N4O3/c26-18-13-25(20(28)22-18)14-19(27)24-12-9-21(16-24)8-4-10-23(15-21)11-7-17-5-2-1-3-6-17/h1-3,5-6H,4,7-16H2,(H,22,26,28)
• InChIKey: ILQCRJPVHQVRMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-oxo-2-[7-(2-phenylethyl)-2,7-diazaspiro[4.5]decan-2-yl]ethyl}imidazolidine-2,4-dione
• IUPAC传统名: 1-{2-oxo-2-[7-(2-phenylethyl)-2,7-diazaspiro[4.5]decan-2-yl]ethyl}imidazolidine-2,4-dione
• 别名: 1-{2-oxo-2-[7-(2-phenylethyl)-2,7-diazaspiro[4.5]dec-2-yl]ethyl}-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 9.76862
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.849133
• LogD (pH = 7.4): -1.382224
• Log P: -0.07380306
• 摩尔折射率: 105.7922 cm^3
• 极化性: 40.857964 Å^3
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.64
• LOG S: -3.14
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 5