1-(3-chloro-4-methoxyphenyl)-5-oxo-N-(pyrimidin-4-ylmethyl)pyrrolidine-3-carboxamide

• ChemBase编号: 605833
• 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)NCc1ncncc1)c1cc(c(cc1)OC)Cl
• Canonical SMILES: COc1ccc(cc1Cl)N1CC(CC1=O)C(=O)NCc1ccncn1
• InChI: InChI=1S/C17H17ClN4O3/c1-25-15-3-2-13(7-14(15)18)22-9-11(6-16(22)23)17(24)20-8-12-4-5-19-10-21-12/h2-5,7,10-11H,6,8-9H2,1H3,(H,20,24)
• InChIKey: CFWBJIWIULRVDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-chloro-4-methoxyphenyl)-5-oxo-N-(pyrimidin-4-ylmethyl)pyrrolidine-3-carboxamide
• IUPAC传统名: 1-(3-chloro-4-methoxyphenyl)-5-oxo-N-(pyrimidin-4-ylmethyl)pyrrolidine-3-carboxamide
• 别名: 1-(3-chloro-4-methoxyphenyl)-5-oxo-N-(4-pyrimidinylmethyl)-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.755973
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.42619565
• LogD (pH = 7.4): 0.42621672
• Log P: 0.4262187
• 摩尔折射率: 91.7597 cm^3
• 极化性: 35.339294 Å^3
• 极化表面积: 84.42 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: 5
• 质子供体: 1
• Log P: -0.31
• LOG S: -2.88
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 5