2-(4-benzyl-2-oxopyrrolidin-1-yl)-N-[(4,6-dimethylpyridin-2-yl)methyl]-N-methylacetamide

• ChemBase编号: 719180
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: N1(C(=O)CC(C1)Cc1ccccc1)CC(=O)N(Cc1nc(cc(c1)C)C)C
• Canonical SMILES: Cc1cc(nc(c1)C)CN(C(=O)CN1CC(CC1=O)Cc1ccccc1)C
• InChI: InChI=1S/C22H27N3O2/c1-16-9-17(2)23-20(10-16)14-24(3)22(27)15-25-13-19(12-21(25)26)11-18-7-5-4-6-8-18/h4-10,19H,11-15H2,1-3H3
• InChIKey: SNEKXFCSOSBVNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-benzyl-2-oxopyrrolidin-1-yl)-N-[(4,6-dimethylpyridin-2-yl)methyl]-N-methylacetamide
• IUPAC传统名: 2-(4-benzyl-2-oxopyrrolidin-1-yl)-N-[(4,6-dimethylpyridin-2-yl)methyl]-N-methylacetamide
• 别名: 2-(4-benzyl-2-oxopyrrolidin-1-yl)-N-[(4,6-dimethylpyridin-2-yl)methyl]-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 19.449709
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5817087
• LogD (pH = 7.4): 1.9318409
• Log P: 1.9388692
• 摩尔折射率: 105.5886 cm^3
• 极化性: 40.810837 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: 2.15
• LOG S: -2.4
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 6