5-{2-[2-(4-fluorophenyl)pyrrolidin-1-yl]-2-oxoethyl}-3-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 729380
• 分子式: C17H18FN3O3
• 平均质量: 331.3415232
• 单一同位素质量: 331.13321967
• SMILES: n1(c(=O)c(c[nH]c1=O)CC(=O)N1C(c2ccc(cc2)F)CCC1)C
• Canonical SMILES: Fc1ccc(cc1)C1CCCN1C(=O)Cc1c[nH]c(=O)n(c1=O)C
• InChI: InChI=1S/C17H18FN3O3/c1-20-16(23)12(10-19-17(20)24)9-15(22)21-8-2-3-14(21)11-4-6-13(18)7-5-11/h4-7,10,14H,2-3,8-9H2,1H3,(H,19,24)
• InChIKey: RQAKJDTVAVZODU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.557912
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.86140776
• LogD (pH = 7.4): 0.8611132
• Log P: 0.8614116
• 摩尔折射率: 85.1453 cm^3
• 极化性: 32.257236 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: 1.9
• LOG S: -3.24
• 极化表面积: 75.17 Å^2
• 可自由旋转的化学键: 3