1-(2-ethyl-6-methylphenyl)-5-oxo-N-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide

• ChemBase编号: 778986
• 分子式: C20H23N3O2
• 平均质量: 337.41552
• 单一同位素质量: 337.17902699
• SMILES: N1(C(=O)CC(C1)C(=O)NCc1cnccc1)c1c(cccc1CC)C
• Canonical SMILES: CCc1cccc(c1N1CC(CC1=O)C(=O)NCc1cccnc1)C
• InChI: InChI=1S/C20H23N3O2/c1-3-16-8-4-6-14(2)19(16)23-13-17(10-18(23)24)20(25)22-12-15-7-5-9-21-11-15/h4-9,11,17H,3,10,12-13H2,1-2H3,(H,22,25)
• InChIKey: UKFUITLPLNXJQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-ethyl-6-methylphenyl)-5-oxo-N-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
• IUPAC传统名: 1-(2-ethyl-6-methylphenyl)-5-oxo-N-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
• 别名: 1-(2-ethyl-6-methylphenyl)-5-oxo-N-(3-pyridinylmethyl)-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.311634
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0030837
• LogD (pH = 7.4): 2.074609
• Log P: 2.0756228
• 摩尔折射率: 96.8761 cm^3
• 极化性: 37.11492 Å^3
• 极化表面积: 62.3 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: 3
• 质子供体: 1
• Log P: 2.64
• LOG S: -2.61
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 5