2-(3-methoxy-2-oxo-1,2-dihydropyridin-1-yl)-N-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]acetamide

• ChemBase编号: 756493
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: n1(c(=O)c(ccc1)OC)CC(=O)N(CC1CN(c2ccccc2)CC1)C
• Canonical SMILES: COc1cccn(c1=O)CC(=O)N(CC1CCN(C1)c1ccccc1)C
• InChI: InChI=1S/C20H25N3O3/c1-21(19(24)15-23-11-6-9-18(26-2)20(23)25)13-16-10-12-22(14-16)17-7-4-3-5-8-17/h3-9,11,16H,10,12-15H2,1-2H3
• InChIKey: RYCNJJUAQLBOFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methoxy-2-oxo-1,2-dihydropyridin-1-yl)-N-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]acetamide
• IUPAC传统名: 2-(3-methoxy-2-oxopyridin-1-yl)-N-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]acetamide
• 别名: 2-(3-methoxy-2-oxopyridin-1(2H)-yl)-N-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 16.322208
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0489311
• LogD (pH = 7.4): 1.1981716
• Log P: 1.200449
• 摩尔折射率: 103.4286 cm^3
• 极化性: 38.42359 Å^3
• 极化表面积: 53.09 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: 0.97
• LOG S: -2.62
• 极化表面积: 54.78 Å^2
• 可自由旋转的化学键: 6