1-(3-chloro-4-methoxyphenyl)-5-oxo-N-[2-(pyrazin-2-yl)ethyl]pyrrolidine-3-carboxamide

• ChemBase编号: 571278
• 分子式: C18H19ClN4O3
• 平均质量: 374.82146
• 单一同位素质量: 374.11456817
• SMILES: N1(C(=O)CC(C1)C(=O)NCCc1nccnc1)c1cc(c(cc1)OC)Cl
• Canonical SMILES: COc1ccc(cc1Cl)N1CC(CC1=O)C(=O)NCCc1cnccn1
• InChI: InChI=1S/C18H19ClN4O3/c1-26-16-3-2-14(9-15(16)19)23-11-12(8-17(23)24)18(25)22-5-4-13-10-20-6-7-21-13/h2-3,6-7,9-10,12H,4-5,8,11H2,1H3,(H,22,25)
• InChIKey: MZMFFDMTPLSOOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-chloro-4-methoxyphenyl)-5-oxo-N-[2-(pyrazin-2-yl)ethyl]pyrrolidine-3-carboxamide
• IUPAC传统名: 1-(3-chloro-4-methoxyphenyl)-5-oxo-N-[2-(pyrazin-2-yl)ethyl]pyrrolidine-3-carboxamide
• 别名: 1-(3-chloro-4-methoxyphenyl)-5-oxo-N-[2-(2-pyrazinyl)ethyl]-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.138569
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.15139256
• LogD (pH = 7.4): 0.15139681
• Log P: 0.15139695
• 摩尔折射率: 95.481 cm^3
• 极化性: 37.167397 Å^3
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.13
• LOG S: -3.35
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 6