3-[(5-oxo-1-{[2-(trifluoromethyl)phenyl]methyl}pyrrolidin-3-yl)carbamoyl]pyridin-1-ium-1-olate

• ChemBase编号: 625967
• 分子式: C18H16F3N3O3
• 平均质量: 379.3331496
• 单一同位素质量: 379.11437605
• SMILES: N1(C(=O)CC(NC(=O)c2c[n+]([O-])ccc2)C1)Cc1c(C(F)(F)F)cccc1
• Canonical SMILES: [O-][n+]1cccc(c1)C(=O)NC1CN(C(=O)C1)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C18H16F3N3O3/c19-18(20,21)15-6-2-1-4-12(15)9-23-11-14(8-16(23)25)22-17(26)13-5-3-7-24(27)10-13/h1-7,10,14H,8-9,11H2,(H,22,26)
• InChIKey: TXROVYVNLIQJKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(5-oxo-1-{[2-(trifluoromethyl)phenyl]methyl}pyrrolidin-3-yl)carbamoyl]pyridin-1-ium-1-olate
• IUPAC传统名: 3-[(5-oxo-1-{[2-(trifluoromethyl)phenyl]methyl}pyrrolidin-3-yl)carbamoyl]pyridin-1-ium-1-olate
• 别名: N-{5-oxo-1-[2-(trifluoromethyl)benzyl]-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): 0.41569927
• LogD (pH = 7.4): 0.4157008
• Log P: 0.4157021
• 摩尔折射率: 91.8756 cm^3
• 极化性: 33.241188 Å^3
• 极化表面积: 76.35 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.04
• LOG S: -4.09
• 极化表面积: 76.35 Å^2
• 可自由旋转的化学键: 4