1-(3-chlorophenyl)-5-oxo-N-[2-(6-oxo-1,6-dihydropyrimidin-4-yl)ethyl]pyrrolidine-3-carboxamide

• ChemBase编号: 837350
• 分子式: C17H17ClN4O3
• 平均质量: 360.79488
• 单一同位素质量: 360.0989181
• SMILES: N1(C(=O)CC(C1)C(=O)NCCc1cc(=O)[nH]cn1)c1cc(Cl)ccc1
• Canonical SMILES: O=C(C1CC(=O)N(C1)c1cccc(c1)Cl)NCCc1nc[nH]c(=O)c1
• InChI: InChI=1S/C17H17ClN4O3/c18-12-2-1-3-14(7-12)22-9-11(6-16(22)24)17(25)19-5-4-13-8-15(23)21-10-20-13/h1-3,7-8,10-11H,4-6,9H2,(H,19,25)(H,20,21,23)
• InChIKey: MIKPLRIFDTXKQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-chlorophenyl)-5-oxo-N-[2-(6-oxo-1,6-dihydropyrimidin-4-yl)ethyl]pyrrolidine-3-carboxamide
• IUPAC传统名: 1-(3-chlorophenyl)-5-oxo-N-[2-(6-oxo-1H-pyrimidin-4-yl)ethyl]pyrrolidine-3-carboxamide
• 别名: 1-(3-chlorophenyl)-5-oxo-N-[2-(6-oxo-1,6-dihydropyrimidin-4-yl)ethyl]pyrrolidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.43118
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.12270112
• LogD (pH = 7.4): -0.12619084
• Log P: -0.122627795
• 摩尔折射率: 93.3679 cm^3
• 极化性: 35.180447 Å^3
• 极化表面积: 90.87 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.11
• LOG S: -2.78
• 极化表面积: 95.16 Å^2
• 可自由旋转的化学键: 5