3-({1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}carbamoyl)pyridin-1-ium-1-olate

• ChemBase编号: 455717
• 分子式: C17H16FN3O3
• 平均质量: 329.3256432
• 单一同位素质量: 329.11756961
• SMILES: N1(C(=O)CC(NC(=O)c2c[n+]([O-])ccc2)C1)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CN1CC(CC1=O)NC(=O)c1ccc[n+](c1)[O-]
• InChI: InChI=1S/C17H16FN3O3/c18-14-5-3-12(4-6-14)9-20-11-15(8-16(20)22)19-17(23)13-2-1-7-21(24)10-13/h1-7,10,15H,8-9,11H2,(H,19,23)
• InChIKey: DIZWDMHWJAECQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}carbamoyl)pyridin-1-ium-1-olate
• IUPAC传统名: 3-({1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}carbamoyl)pyridin-1-ium-1-olate
• 别名: N-[1-(4-fluorobenzyl)-5-oxo-3-pyrrolidinyl]nicotinamide 1-oxide

理论计算性质

JChem

• Acid pKa: 12.877298
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.31944725
• LogD (pH = 7.4): -0.31944576
• Log P: -0.31944445
• 摩尔折射率: 86.1183 cm^3
• 极化性: 31.756641 Å^3
• 极化表面积: 76.35 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: 4
• 质子供体: 1
• Log P: 0.83
• LOG S: -3.4
• 极化表面积: 76.35 Å^2
• 可自由旋转的化学键: 4