1-{5-[3-(4-fluorophenyl)pyrrolidine-1-carbonyl]-2-methylphenyl}imidazolidin-2-one

• ChemBase编号: 396125
• 分子式: C21H22FN3O2
• 平均质量: 367.4166832
• 单一同位素质量: 367.16960518
• SMILES: N1(C(=O)NCC1)c1cc(C(=O)N2CC(c3ccc(cc3)F)CC2)ccc1C
• Canonical SMILES: Fc1ccc(cc1)C1CCN(C1)C(=O)c1ccc(c(c1)N1CCNC1=O)C
• InChI: InChI=1S/C21H22FN3O2/c1-14-2-3-16(12-19(14)25-11-9-23-21(25)27)20(26)24-10-8-17(13-24)15-4-6-18(22)7-5-15/h2-7,12,17H,8-11,13H2,1H3,(H,23,27)
• InChIKey: ABOTUOHQGANZRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-[3-(4-fluorophenyl)pyrrolidine-1-carbonyl]-2-methylphenyl}imidazolidin-2-one
• IUPAC传统名: 1-{5-[3-(4-fluorophenyl)pyrrolidine-1-carbonyl]-2-methylphenyl}imidazolidin-2-one
• 别名: 1-(5-{[3-(4-fluorophenyl)-1-pyrrolidinyl]carbonyl}-2-methylphenyl)-2-imidazolidinone

理论计算性质

JChem

• Acid pKa: 15.584643
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.6523178
• LogD (pH = 7.4): 2.6523178
• Log P: 2.6523178
• 摩尔折射率: 101.8783 cm^3
• 极化性: 37.957924 Å^3
• 极化表面积: 52.65 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: 2
• 质子供体: 1
• Log P: 1.35
• LOG S: -3.03
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 3