N-{2-[methyl(phenyl)amino]ethyl}-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide

• ChemBase编号: 846950
• 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)NCCN(c1ccccc1)C)Cc1cnccc1
• Canonical SMILES: CN(c1ccccc1)CCNC(=O)C1CN(C(=O)C1)Cc1cccnc1
• InChI: InChI=1S/C20H24N4O2/c1-23(18-7-3-2-4-8-18)11-10-22-20(26)17-12-19(25)24(15-17)14-16-6-5-9-21-13-16/h2-9,13,17H,10-12,14-15H2,1H3,(H,22,26)
• InChIKey: TXACQTQZYYHPLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[methyl(phenyl)amino]ethyl}-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
• IUPAC传统名: N-{2-[methyl(phenyl)amino]ethyl}-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
• 别名: N-{2-[methyl(phenyl)amino]ethyl}-5-oxo-1-(3-pyridinylmethyl)-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.532032
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.74116975
• LogD (pH = 7.4): 0.85444516
• Log P: 0.8560176
• 摩尔折射率: 100.9327 cm^3
• 极化性: 38.423794 Å^3
• 极化表面积: 65.54 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: 1
• Log P: 0.5
• LOG S: -0.9
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 7