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

• ChemBase编号: 426798
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: N1(C(=O)CC(C1)C(=O)NCCCc1c(OC)cccc1)Cc1cnccc1
• Canonical SMILES: COc1ccccc1CCCNC(=O)C1CN(C(=O)C1)Cc1cccnc1
• InChI: InChI=1S/C21H25N3O3/c1-27-19-9-3-2-7-17(19)8-5-11-23-21(26)18-12-20(25)24(15-18)14-16-6-4-10-22-13-16/h2-4,6-7,9-10,13,18H,5,8,11-12,14-15H2,1H3,(H,23,26)
• InChIKey: TVWNKPKVUFIXAF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.374073
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1740103
• LogD (pH = 7.4): 1.2452749
• Log P: 1.2462846
• 摩尔折射率: 102.8469 cm^3
• 极化性: 39.801315 Å^3
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.92
• LOG S: -1.36
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 8