N-[3-(3-methylphenyl)propyl]-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide

• ChemBase编号: 404007
• 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)Cc1ncccc1
• Canonical SMILES: Cc1cccc(c1)CCCNC(=O)C1CN(C(=O)C1)Cc1ccccn1
• InChI: InChI=1S/C21H25N3O2/c1-16-6-4-7-17(12-16)8-5-11-23-21(26)18-13-20(25)24(14-18)15-19-9-2-3-10-22-19/h2-4,6-7,9-10,12,18H,5,8,11,13-15H2,1H3,(H,23,26)
• InChIKey: OFHJEMRGUSSGHO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.604903
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9811629
• LogD (pH = 7.4): 1.9986216
• Log P: 1.9988492
• 摩尔折射率: 100.9027 cm^3
• 极化性: 39.04636 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