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

• ChemBase编号: 832561
• 分子式: C17H17FN4O2
• 平均质量: 328.3408832
• 单一同位素质量: 328.13355402
• SMILES: N1(C(=O)CC(NC(=O)c2cnc(cc2)N)C1)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CN1CC(CC1=O)NC(=O)c1ccc(nc1)N
• InChI: InChI=1S/C17H17FN4O2/c18-13-4-1-11(2-5-13)9-22-10-14(7-16(22)23)21-17(24)12-3-6-15(19)20-8-12/h1-6,8,14H,7,9-10H2,(H2,19,20)(H,21,24)
• InChIKey: LDYSBEATVFJJPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-amino-N-{1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}pyridine-3-carboxamide
• IUPAC传统名: 6-amino-N-{1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}pyridine-3-carboxamide
• 别名: 6-amino-N-[1-(4-fluorobenzyl)-5-oxopyrrolidin-3-yl]nicotinamide

理论计算性质

JChem

• Acid pKa: 14.742379
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.5178084
• LogD (pH = 7.4): 0.70323014
• Log P: 0.70624405
• 摩尔折射率: 87.8199 cm^3
• 极化性: 32.402645 Å^3
• 极化表面积: 88.32 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: 2
• Log P: 1.26
• LOG S: -2.67
• 极化表面积: 88.32 Å^2
• 可自由旋转的化学键: 4