6-methyl-N-[1-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-3-yl]-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 616547
• 分子式: C22H21N3O3
• 平均质量: 375.42044
• 单一同位素质量: 375.15829155
• SMILES: c1(c(=O)[nH]c(cc1)C)C(=O)NC1CC(=O)N(Cc2c3c(ccc2)cccc3)C1
• Canonical SMILES: Cc1ccc(c(=O)[nH]1)C(=O)NC1CN(C(=O)C1)Cc1cccc2c1cccc2
• InChI: InChI=1S/C22H21N3O3/c1-14-9-10-19(21(27)23-14)22(28)24-17-11-20(26)25(13-17)12-16-7-4-6-15-5-2-3-8-18(15)16/h2-10,17H,11-13H2,1H3,(H,23,27)(H,24,28)
• InChIKey: YMJPVQWFCASJJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-N-[1-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-3-yl]-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 6-methyl-N-[1-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-3-yl]-2-oxo-1H-pyridine-3-carboxamide
• 别名: 6-methyl-N-[1-(1-naphthylmethyl)-5-oxopyrrolidin-3-yl]-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.752204
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.1805065
• LogD (pH = 7.4): 1.1803378
• Log P: 1.1805087
• 摩尔折射率: 107.8212 cm^3
• 极化性: 41.610703 Å^3
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.98
• LOG S: -2.77
• 极化表面积: 82.27 Å^2
• 可自由旋转的化学键: 4