N-({1-[(2-fluorophenyl)methyl]pyrrolidin-3-yl}methyl)-6-oxo-1,6-dihydropyridine-3-carboxamide

• ChemBase编号: 480546
• 分子式: C18H20FN3O2
• 平均质量: 329.3687032
• 单一同位素质量: 329.15395512
• SMILES: c1(C(=O)NCC2CN(Cc3c(F)cccc3)CC2)c[nH]c(=O)cc1
• Canonical SMILES: O=C(c1ccc(=O)[nH]c1)NCC1CCN(C1)Cc1ccccc1F
• InChI: InChI=1S/C18H20FN3O2/c19-16-4-2-1-3-15(16)12-22-8-7-13(11-22)9-21-18(24)14-5-6-17(23)20-10-14/h1-6,10,13H,7-9,11-12H2,(H,20,23)(H,21,24)
• InChIKey: MROYRNQOZLXBGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(2-fluorophenyl)methyl]pyrrolidin-3-yl}methyl)-6-oxo-1,6-dihydropyridine-3-carboxamide
• IUPAC传统名: N-({1-[(2-fluorophenyl)methyl]pyrrolidin-3-yl}methyl)-6-oxo-1H-pyridine-3-carboxamide
• 别名: N-{[1-(2-fluorobenzyl)pyrrolidin-3-yl]methyl}-6-oxo-1,6-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.589889
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.8237395
• LogD (pH = 7.4): -0.04985305
• Log P: 0.8202192
• 摩尔折射率: 91.1617 cm^3
• 极化性: 34.100193 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.15
• LOG S: -3.04
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 5