N-ethyl-1-[(4-methylphenyl)methyl]-5-oxo-N-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide

• ChemBase编号: 473427
• 分子式: C21H25N3O2
• 平均质量: 351.4421
• 单一同位素质量: 351.19467706
• SMILES: C1(C(=O)N(Cc2ccncc2)CC)CN(C(=O)C1)Cc1ccc(cc1)C
• Canonical SMILES: CCN(C(=O)C1CC(=O)N(C1)Cc1ccc(cc1)C)Cc1ccncc1
• InChI: InChI=1S/C21H25N3O2/c1-3-23(13-18-8-10-22-11-9-18)21(26)19-12-20(25)24(15-19)14-17-6-4-16(2)5-7-17/h4-11,19H,3,12-15H2,1-2H3
• InChIKey: PGYVAYYDGVFYIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-1-[(4-methylphenyl)methyl]-5-oxo-N-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide
• IUPAC传统名: N-ethyl-1-[(4-methylphenyl)methyl]-5-oxo-N-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide
• 别名: N-ethyl-1-(4-methylbenzyl)-5-oxo-N-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6550275
• LogD (pH = 7.4): 1.7630118
• Log P: 1.7646314
• 摩尔折射率: 101.7142 cm^3
• 极化性: 39.04298 Å^3
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.97
• LOG S: -3.0
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 6