5-chloro-N-{1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}pyridine-2-carboxamide

• ChemBase编号: 556705
• 分子式: C17H15ClFN3O2
• 平均质量: 347.7713032
• 单一同位素质量: 347.08368264
• SMILES: N1(C(=O)CC(NC(=O)c2ncc(cc2)Cl)C1)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CN1CC(CC1=O)NC(=O)c1ccc(cn1)Cl
• InChI: InChI=1S/C17H15ClFN3O2/c18-12-3-6-15(20-8-12)17(24)21-14-7-16(23)22(10-14)9-11-1-4-13(19)5-2-11/h1-6,8,14H,7,9-10H2,(H,21,24)
• InChIKey: NITXWEDRNYEOOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-N-{1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}pyridine-2-carboxamide
• IUPAC传统名: 5-chloro-N-{1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}pyridine-2-carboxamide
• 别名: 5-chloro-N-[1-(4-fluorobenzyl)-5-oxopyrrolidin-3-yl]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.50777
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9306073
• LogD (pH = 7.4): 1.9306074
• Log P: 1.9306074
• 摩尔折射率: 87.2388 cm^3
• 极化性: 33.19204 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: 1.77
• LOG S: -3.25
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 4