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

• ChemBase编号: 320931
• 分子式: C22H21N3O3
• 平均质量: 375.42044
• 单一同位素质量: 375.15829155
• SMILES: c1(c(=O)n(ccc1)C)C(=O)NC1CC(=O)N(Cc2c3c(ccc2)cccc3)C1
• Canonical SMILES: O=C1CC(CN1Cc1cccc2c1cccc2)NC(=O)c1cccn(c1=O)C
• InChI: InChI=1S/C22H21N3O3/c1-24-11-5-10-19(22(24)28)21(27)23-17-12-20(26)25(14-17)13-16-8-4-7-15-6-2-3-9-18(15)16/h2-11,17H,12-14H2,1H3,(H,23,27)
• InChIKey: OOFWBSCQBMUWIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-[1-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-3-yl]-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 1-methyl-N-[1-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-3-yl]-2-oxopyridine-3-carboxamide
• 别名: 1-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: 14.328944
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2021118
• LogD (pH = 7.4): 1.2021121
• Log P: 1.2021121
• 摩尔折射率: 106.8988 cm^3
• 极化性: 41.610703 Å^3
• 极化表面积: 69.72 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: 1
• Log P: 0.74
• LOG S: -2.57
• 极化表面积: 71.41 Å^2
• 可自由旋转的化学键: 4