3-{2-[2-(3-fluorophenyl)-3-oxopiperazin-1-yl]-2-oxoethyl}imidazolidine-2,4-dione

• ChemBase编号: 840775
• 分子式: C15H15FN4O4
• 平均质量: 334.3024032
• 单一同位素质量: 334.1077332
• SMILES: N1(C(=O)NCC1=O)CC(=O)N1C(C(=O)NCC1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)C1C(=O)NCCN1C(=O)CN1C(=O)CNC1=O
• InChI: InChI=1S/C15H15FN4O4/c16-10-3-1-2-9(6-10)13-14(23)17-4-5-19(13)12(22)8-20-11(21)7-18-15(20)24/h1-3,6,13H,4-5,7-8H2,(H,17,23)(H,18,24)
• InChIKey: HKGSGYHOTBNUTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[2-(3-fluorophenyl)-3-oxopiperazin-1-yl]-2-oxoethyl}imidazolidine-2,4-dione
• IUPAC传统名: 3-{2-[2-(3-fluorophenyl)-3-oxopiperazin-1-yl]-2-oxoethyl}imidazolidine-2,4-dione
• 别名: 3-{2-[2-(3-fluorophenyl)-3-oxo-1-piperazinyl]-2-oxoethyl}-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.2770605
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.3058292
• LogD (pH = 7.4): -1.3058853
• Log P: -1.3058285
• 摩尔折射率: 79.0518 cm^3
• 极化性: 30.175776 Å^3
• 极化表面积: 98.82 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: 4
• 质子供体: 2
• Log P: -1.64
• LOG S: -1.55
• 极化表面积: 98.82 Å^2
• 可自由旋转的化学键: 3