5-{2-[3-(2-fluorophenyl)pyrrolidin-1-yl]-2-oxoethyl}-2,6-dimethyl-3,4-dihydropyrimidin-4-one

• ChemBase编号: 761704
• 分子式: C18H20FN3O2
• 平均质量: 329.3687032
• 单一同位素质量: 329.15395512
• SMILES: c1(c(=O)[nH]c(nc1C)C)CC(=O)N1CC(c2c(F)cccc2)CC1
• Canonical SMILES: O=C(N1CCC(C1)c1ccccc1F)Cc1c(C)nc([nH]c1=O)C
• InChI: InChI=1S/C18H20FN3O2/c1-11-15(18(24)21-12(2)20-11)9-17(23)22-8-7-13(10-22)14-5-3-4-6-16(14)19/h3-6,13H,7-10H2,1-2H3,(H,20,21,24)
• InChIKey: VFNHERFKRCWDQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-[3-(2-fluorophenyl)pyrrolidin-1-yl]-2-oxoethyl}-2,6-dimethyl-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 5-{2-[3-(2-fluorophenyl)pyrrolidin-1-yl]-2-oxoethyl}-2,6-dimethyl-3H-pyrimidin-4-one
• 别名: 5-{2-[3-(2-fluorophenyl)-1-pyrrolidinyl]-2-oxoethyl}-2,6-dimethyl-4(3H)-pyrimidinone

理论计算性质

JChem

• Acid pKa: 8.96718
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9004143
• LogD (pH = 7.4): 0.89028263
• Log P: 0.90055186
• 摩尔折射率: 89.7319 cm^3
• 极化性: 33.560226 Å^3
• 极化表面积: 61.77 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: 1.99
• LOG S: -3.3
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 3