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

• ChemBase编号: 525614
• 分子式: C22H21N3O3
• 平均质量: 375.42044
• 单一同位素质量: 375.15829155
• SMILES: c1(cn(c(=O)cc1)C)C(=O)NC1CC(=O)N(Cc2c3c(ccc2)cccc3)C1
• Canonical SMILES: O=C(c1ccc(=O)n(c1)C)NC1CN(C(=O)C1)Cc1cccc2c1cccc2
• InChI: InChI=1S/C22H21N3O3/c1-24-12-17(9-10-20(24)26)22(28)23-18-11-21(27)25(14-18)13-16-7-4-6-15-5-2-3-8-19(15)16/h2-10,12,18H,11,13-14H2,1H3,(H,23,28)
• InChIKey: JVDTXUPHSCMMKW-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]-6-oxo-1,6-dihydropyridine-3-carboxamide
• IUPAC传统名: 1-methyl-N-[1-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-3-yl]-6-oxopyridine-3-carboxamide
• 别名: 1-methyl-N-[1-(1-naphthylmethyl)-5-oxopyrrolidin-3-yl]-6-oxo-1,6-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.386882
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0499221
• LogD (pH = 7.4): 1.0499228
• Log P: 1.0499228
• 摩尔折射率: 106.8237 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