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

• ChemBase编号: 468154
• 分子式: C18H20FN3O2
• 平均质量: 329.3687032
• 单一同位素质量: 329.15395512
• SMILES: [nH]1c(C(=O)NCC2CN(Cc3c(F)cccc3)CC2)cccc1=O
• Canonical SMILES: O=c1cccc([nH]1)C(=O)NCC1CCN(C1)Cc1ccccc1F
• InChI: InChI=1S/C18H20FN3O2/c19-15-5-2-1-4-14(15)12-22-9-8-13(11-22)10-20-18(24)16-6-3-7-17(23)21-16/h1-7,13H,8-12H2,(H,20,24)(H,21,23)
• InChIKey: MZLQWBGLZRHWSP-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-2-carboxamide
• IUPAC传统名: N-({1-[(2-fluorophenyl)methyl]pyrrolidin-3-yl}methyl)-6-oxo-1H-pyridine-2-carboxamide
• 别名: N-{[1-(2-fluorobenzyl)pyrrolidin-3-yl]methyl}-6-oxo-1,6-dihydropyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 9.594593
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.6305425
• LogD (pH = 7.4): 0.14117096
• Log P: 0.85940963
• 摩尔折射率: 92.4678 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