N-{1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}-6-methylpyridine-3-carboxamide

• ChemBase编号: 385402
• 分子式: C18H18FN3O2
• 平均质量: 327.3528232
• 单一同位素质量: 327.13830505
• SMILES: N1(C(=O)CC(NC(=O)c2cnc(cc2)C)C1)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CN1CC(CC1=O)NC(=O)c1ccc(nc1)C
• InChI: InChI=1S/C18H18FN3O2/c1-12-2-5-14(9-20-12)18(24)21-16-8-17(23)22(11-16)10-13-3-6-15(19)7-4-13/h2-7,9,16H,8,10-11H2,1H3,(H,21,24)
• InChIKey: VOJUBVJTQYUISF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}-6-methylpyridine-3-carboxamide
• IUPAC传统名: N-{1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}-6-methylpyridine-3-carboxamide
• 别名: N-[1-(4-fluorobenzyl)-5-oxo-3-pyrrolidinyl]-6-methylnicotinamide

理论计算性质

JChem

• Acid pKa: 14.22772
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0427177
• LogD (pH = 7.4): 1.0716994
• Log P: 1.0720826
• 摩尔折射率: 87.3975 cm^3
• 极化性: 33.002247 Å^3
• 极化表面积: 62.3 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: 2.68
• LOG S: -3.78
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 4