N-{1-[(3-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}-6-methylpyridine-2-carboxamide

• ChemBase编号: 632665
• 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)c2nc(ccc2)C)C1)Cc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CN1CC(CC1=O)NC(=O)c1cccc(n1)C
• InChI: InChI=1S/C18H18FN3O2/c1-12-4-2-7-16(20-12)18(24)21-15-9-17(23)22(11-15)10-13-5-3-6-14(19)8-13/h2-8,15H,9-11H2,1H3,(H,21,24)
• InChIKey: FHNFHEDXNXKHEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(3-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}-6-methylpyridine-2-carboxamide
• IUPAC传统名: N-{1-[(3-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}-6-methylpyridine-2-carboxamide
• 别名: N-[1-(3-fluorobenzyl)-5-oxo-3-pyrrolidinyl]-6-methyl-2-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.762975
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.457837
• LogD (pH = 7.4): 1.4579318
• Log P: 1.457933
• 摩尔折射率: 87.0255 cm^3
• 极化性: 33.0072 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: 3.03
• LOG S: -3.96
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 4