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

• ChemBase编号: 781309
• 分子式: C17H18FN3O3
• 平均质量: 331.3415232
• 单一同位素质量: 331.13321967
• SMILES: [nH]1c(=O)n(ccc1=O)CCC(=O)N1CC(c2ccc(cc2)F)CC1
• Canonical SMILES: Fc1ccc(cc1)C1CCN(C1)C(=O)CCn1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C17H18FN3O3/c18-14-3-1-12(2-4-14)13-5-8-21(11-13)16(23)7-10-20-9-6-15(22)19-17(20)24/h1-4,6,9,13H,5,7-8,10-11H2,(H,19,22,24)
• InChIKey: ZNAMZAILFUEKON-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.762032
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7710433
• LogD (pH = 7.4): 0.7692055
• Log P: 0.77106684
• 摩尔折射率: 85.5896 cm^3
• 极化性: 32.259182 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.71
• LOG S: -2.22
• 极化表面积: 75.17 Å^2
• 可自由旋转的化学键: 4