N-(3,4-dimethylphenyl)-2-({[(2S)-5-oxopyrrolidin-2-yl]methyl}(pyridin-4-ylmethyl)amino)acetamide

• ChemBase编号: 652844
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: N1C(=O)CC[C@H]1CN(CC(=O)Nc1cc(c(cc1)C)C)Cc1ccncc1
• Canonical SMILES: O=C(Nc1ccc(c(c1)C)C)CN(Cc1ccncc1)C[C@@H]1CCC(=O)N1
• InChI: InChI=1S/C21H26N4O2/c1-15-3-4-18(11-16(15)2)23-21(27)14-25(12-17-7-9-22-10-8-17)13-19-5-6-20(26)24-19/h3-4,7-11,19H,5-6,12-14H2,1-2H3,(H,23,27)(H,24,26)/t19-/m0/s1
• InChIKey: KSBMNFJNKUMEOJ-IBGZPJMESA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dimethylphenyl)-2-({[(2S)-5-oxopyrrolidin-2-yl]methyl}(pyridin-4-ylmethyl)amino)acetamide
• IUPAC传统名: N-(3,4-dimethylphenyl)-2-({[(2S)-5-oxopyrrolidin-2-yl]methyl}(pyridin-4-ylmethyl)amino)acetamide
• 别名: N-(3,4-dimethylphenyl)-2-[{[(2S)-5-oxopyrrolidin-2-yl]methyl}(pyridin-4-ylmethyl)amino]acetamide

理论计算性质

JChem

• Acid pKa: 13.610197
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0013782
• LogD (pH = 7.4): 1.9041318
• Log P: 1.944731
• 摩尔折射率: 106.8472 cm^3
• 极化性: 40.48342 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: 4
• 质子供体: 2
• Log P: 1.85
• LOG S: -2.15
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 7