5-[2-(4-fluorophenyl)pyrrolidine-1-carbonyl]-1-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 543539
• 分子式: C16H16FN3O3
• 平均质量: 317.3149432
• 单一同位素质量: 317.11756961
• SMILES: c1(C(=O)N2C(c3ccc(cc3)F)CCC2)c(=O)[nH]c(=O)n(c1)C
• Canonical SMILES: Fc1ccc(cc1)C1CCCN1C(=O)c1cn(C)c(=O)[nH]c1=O
• InChI: InChI=1S/C16H16FN3O3/c1-19-9-12(14(21)18-16(19)23)15(22)20-8-2-3-13(20)10-4-6-11(17)7-5-10/h4-7,9,13H,2-3,8H2,1H3,(H,18,21,23)
• InChIKey: DCASGOGUDHDKJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(4-fluorophenyl)pyrrolidine-1-carbonyl]-1-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-[2-(4-fluorophenyl)pyrrolidine-1-carbonyl]-1-methyl-3H-pyrimidine-2,4-dione
• 别名: 5-{[2-(4-fluorophenyl)pyrrolidin-1-yl]carbonyl}-1-methylpyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 8.725965
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.92852205
• LogD (pH = 7.4): 0.90897715
• Log P: 0.9287773
• 摩尔折射率: 80.5961 cm^3
• 极化性: 30.4311 Å^3
• 极化表面积: 69.72 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: 1
• Log P: 0.02
• LOG S: -2.84
• 极化表面积: 75.17 Å^2
• 可自由旋转的化学键: 2