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

• ChemBase编号: 662579
• 分子式: C20H18FN3O3
• 平均质量: 367.3736232
• 单一同位素质量: 367.13321967
• SMILES: C1(=O)NC(=O)CN1c1ccc(C(=O)N2C(c3ccc(cc3)F)CCC2)cc1
• Canonical SMILES: O=C1NC(=O)N(C1)c1ccc(cc1)C(=O)N1CCCC1c1ccc(cc1)F
• InChI: InChI=1S/C20H18FN3O3/c21-15-7-3-13(4-8-15)17-2-1-11-23(17)19(26)14-5-9-16(10-6-14)24-12-18(25)22-20(24)27/h3-10,17H,1-2,11-12H2,(H,22,25,27)
• InChIKey: SNWCJIIJTUSNNX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.064492
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.062029
• LogD (pH = 7.4): 2.0529501
• Log P: 2.062146
• 摩尔折射率: 96.6324 cm^3
• 极化性: 36.3087 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: 0.88
• LOG S: -2.63
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 3