6-[3-(4-fluorophenyl)pyrrolidine-1-carbonyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 451864
• 分子式: C15H14FN3O3
• 平均质量: 303.2883632
• 单一同位素质量: 303.10191954
• SMILES: c1(cc(=O)[nH]c(=O)[nH]1)C(=O)N1CC(c2ccc(cc2)F)CC1
• Canonical SMILES: Fc1ccc(cc1)C1CCN(C1)C(=O)c1cc(=O)[nH]c(=O)[nH]1
• InChI: InChI=1S/C15H14FN3O3/c16-11-3-1-9(2-4-11)10-5-6-19(8-10)14(21)12-7-13(20)18-15(22)17-12/h1-4,7,10H,5-6,8H2,(H2,17,18,20,22)
• InChIKey: UUCBXVSCVSBDAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[3-(4-fluorophenyl)pyrrolidine-1-carbonyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 6-[3-(4-fluorophenyl)pyrrolidine-1-carbonyl]-1,3-dihydropyrimidine-2,4-dione
• 别名: 6-{[3-(4-fluorophenyl)-1-pyrrolidinyl]carbonyl}-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• Acid pKa: 8.81384
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.45981246
• LogD (pH = 7.4): 0.44377935
• Log P: 0.46002123
• 摩尔折射率: 77.2142 cm^3
• 极化性: 28.609013 Å^3
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.49
• LOG S: -1.83
• 极化表面积: 86.03 Å^2
• 可自由旋转的化学键: 2