1-{2-[2-(4-fluorophenyl)pyrrolidin-1-yl]-2-oxoethyl}-5,5-dimethylimidazolidine-2,4-dione

• ChemBase编号: 576611
• 分子式: C17H20FN3O3
• 平均质量: 333.3574032
• 单一同位素质量: 333.14886974
• SMILES: N1(C(=O)NC(=O)C1(C)C)CC(=O)N1C(c2ccc(cc2)F)CCC1
• Canonical SMILES: Fc1ccc(cc1)C1CCCN1C(=O)CN1C(=O)NC(=O)C1(C)C
• InChI: InChI=1S/C17H20FN3O3/c1-17(2)15(23)19-16(24)21(17)10-14(22)20-9-3-4-13(20)11-5-7-12(18)8-6-11/h5-8,13H,3-4,9-10H2,1-2H3,(H,19,23,24)
• InChIKey: GYTLHZPTQDUHFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[2-(4-fluorophenyl)pyrrolidin-1-yl]-2-oxoethyl}-5,5-dimethylimidazolidine-2,4-dione
• IUPAC传统名: 1-{2-[2-(4-fluorophenyl)pyrrolidin-1-yl]-2-oxoethyl}-5,5-dimethylimidazolidine-2,4-dione
• 别名: 1-{2-[2-(4-fluorophenyl)-1-pyrrolidinyl]-2-oxoethyl}-5,5-dimethyl-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 10.144607
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2261084
• LogD (pH = 7.4): 1.2253458
• Log P: 1.2261181
• 摩尔折射率: 84.8904 cm^3
• 极化性: 32.506588 Å^3
• 极化表面积: 69.72 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: 3
• 质子供体: 1
• Log P: 1.64
• LOG S: -3.03
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 3