N-butyl-N-[(2-methylphenyl)methyl]-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide

• ChemBase编号: 539181
• 分子式: C23H29N3O2
• 平均质量: 379.49526
• 单一同位素质量: 379.22597718
• SMILES: C1(C(=O)N(Cc2c(C)cccc2)CCCC)CN(C(=O)C1)Cc1ccncc1
• Canonical SMILES: CCCCN(C(=O)C1CN(C(=O)C1)Cc1ccncc1)Cc1ccccc1C
• InChI: InChI=1S/C23H29N3O2/c1-3-4-13-25(16-20-8-6-5-7-18(20)2)23(28)21-14-22(27)26(17-21)15-19-9-11-24-12-10-19/h5-12,21H,3-4,13-17H2,1-2H3
• InChIKey: AIDLLOXHKXFNLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-N-[(2-methylphenyl)methyl]-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide
• IUPAC传统名: N-butyl-N-[(2-methylphenyl)methyl]-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide
• 别名: N-butyl-N-(2-methylbenzyl)-5-oxo-1-(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): 2.6221185
• LogD (pH = 7.4): 2.7301028
• Log P: 2.7317224
• 摩尔折射率: 110.8392 cm^3
• 极化性: 42.72827 Å^3
• 极化表面积: 53.51 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: 3
• 质子供体: 0
• Log P: 3.97
• LOG S: -4.06
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 8