1-[(4-methylphenyl)methyl]-5-oxo-N-{2-[(pyridin-3-yl)amino]ethyl}pyrrolidine-3-carboxamide

• ChemBase编号: 702701
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: N1(C(=O)CC(C1)C(=O)NCCNc1cnccc1)Cc1ccc(cc1)C
• Canonical SMILES: O=C(C1CC(=O)N(C1)Cc1ccc(cc1)C)NCCNc1cccnc1
• InChI: InChI=1S/C20H24N4O2/c1-15-4-6-16(7-5-15)13-24-14-17(11-19(24)25)20(26)23-10-9-22-18-3-2-8-21-12-18/h2-8,12,17,22H,9-11,13-14H2,1H3,(H,23,26)
• InChIKey: CZNGUMRMVPPYKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-methylphenyl)methyl]-5-oxo-N-{2-[(pyridin-3-yl)amino]ethyl}pyrrolidine-3-carboxamide
• IUPAC传统名: 1-[(4-methylphenyl)methyl]-5-oxo-N-[2-(pyridin-3-ylamino)ethyl]pyrrolidine-3-carboxamide
• 别名: 1-(4-methylbenzyl)-5-oxo-N-[2-(pyridin-3-ylamino)ethyl]pyrrolidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.4236765
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.4576839
• LogD (pH = 7.4): 0.7287909
• Log P: 0.7341733
• 摩尔折射率: 101.7391 cm^3
• 极化性: 38.347607 Å^3
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.15
• LOG S: -4.46
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 7