1-{4-[3-hydroxy-3-(2-methylphenyl)pyrrolidine-1-carbonyl]phenyl}imidazolidine-2,4-dione

• ChemBase编号: 555667
• 分子式: C21H21N3O4
• 平均质量: 379.40914
• 单一同位素质量: 379.15320617
• SMILES: C1(=O)NC(=O)CN1c1ccc(C(=O)N2CC(c3c(C)cccc3)(CC2)O)cc1
• Canonical SMILES: O=C1NC(=O)N(C1)c1ccc(cc1)C(=O)N1CCC(C1)(O)c1ccccc1C
• InChI: InChI=1S/C21H21N3O4/c1-14-4-2-3-5-17(14)21(28)10-11-23(13-21)19(26)15-6-8-16(9-7-15)24-12-18(25)22-20(24)27/h2-9,28H,10-13H2,1H3,(H,22,25,27)
• InChIKey: XBIYEHCBUYDMSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[3-hydroxy-3-(2-methylphenyl)pyrrolidine-1-carbonyl]phenyl}imidazolidine-2,4-dione
• IUPAC传统名: 1-{4-[3-hydroxy-3-(2-methylphenyl)pyrrolidine-1-carbonyl]phenyl}imidazolidine-2,4-dione
• 别名: 1-(4-{[3-hydroxy-3-(2-methylphenyl)-1-pyrrolidinyl]carbonyl}phenyl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 9.064482
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1490524
• LogD (pH = 7.4): 1.1399734
• Log P: 1.1491696
• 摩尔折射率: 102.9945 cm^3
• 极化性: 39.00083 Å^3
• 极化表面积: 89.95 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: -0.01
• LOG S: -3.27
• 极化表面积: 89.95 Å^2
• 可自由旋转的化学键: 3