N-benzyl-1-ethyl-N-[(3-methylpyridin-2-yl)methyl]-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 659347
• 分子式: C21H25N3O2
• 平均质量: 351.4421
• 单一同位素质量: 351.19467706
• SMILES: C1(C(=O)N(Cc2ncccc2C)Cc2ccccc2)CN(C(=O)C1)CC
• Canonical SMILES: CCN1CC(CC1=O)C(=O)N(Cc1ncccc1C)Cc1ccccc1
• InChI: InChI=1S/C21H25N3O2/c1-3-23-14-18(12-20(23)25)21(26)24(13-17-9-5-4-6-10-17)15-19-16(2)8-7-11-22-19/h4-11,18H,3,12-15H2,1-2H3
• InChIKey: UBUQDDLWKFOYOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-1-ethyl-N-[(3-methylpyridin-2-yl)methyl]-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: N-benzyl-1-ethyl-N-[(3-methylpyridin-2-yl)methyl]-5-oxopyrrolidine-3-carboxamide
• 别名: N-benzyl-1-ethyl-N-[(3-methyl-2-pyridinyl)methyl]-5-oxo-3-pyrrolidinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7891035
• LogD (pH = 7.4): 1.8453332
• Log P: 1.8461033
• 摩尔折射率: 101.192 cm^3
• 极化性: 39.044968 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: 1.48
• LOG S: -1.73
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 6