N-[3-(3-methylphenyl)propyl]-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide

• ChemBase编号: 351225
• 分子式: C21H25N3O2
• 平均质量: 351.4421
• 单一同位素质量: 351.19467706
• SMILES: N1(C(=O)CC(C1)C(=O)NCCCc1cc(ccc1)C)Cc1cnccc1
• Canonical SMILES: Cc1cccc(c1)CCCNC(=O)C1CC(=O)N(C1)Cc1cccnc1
• InChI: InChI=1S/C21H25N3O2/c1-16-5-2-6-17(11-16)7-4-10-23-21(26)19-12-20(25)24(15-19)14-18-8-3-9-22-13-18/h2-3,5-6,8-9,11,13,19H,4,7,10,12,14-15H2,1H3,(H,23,26)
• InChIKey: LLQZDZNDLHTODN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(3-methylphenyl)propyl]-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
• IUPAC传统名: N-[3-(3-methylphenyl)propyl]-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
• 别名: N-[3-(3-methylphenyl)propyl]-5-oxo-1-(3-pyridinylmethyl)-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.598679
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8451029
• LogD (pH = 7.4): 1.9163677
• Log P: 1.9173772
• 摩尔折射率: 101.4249 cm^3
• 极化性: 39.045506 Å^3
• 极化表面积: 62.3 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: 1.47
• LOG S: -1.72
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 7