4-({1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidin-3-yl}carbamoyl)pyridin-1-ium-1-olate

• ChemBase编号: 668090
• 分子式: C18H18FN3O3
• 平均质量: 343.3522232
• 单一同位素质量: 343.13321967
• SMILES: N1(C(=O)CC(NC(=O)c2cc[n+]([O-])cc2)C1)CCc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CCN1CC(CC1=O)NC(=O)c1cc[n+](cc1)[O-]
• InChI: InChI=1S/C18H18FN3O3/c19-15-3-1-13(2-4-15)5-8-21-12-16(11-17(21)23)20-18(24)14-6-9-22(25)10-7-14/h1-4,6-7,9-10,16H,5,8,11-12H2,(H,20,24)
• InChIKey: ASERSEOAAIOYEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidin-3-yl}carbamoyl)pyridin-1-ium-1-olate
• IUPAC传统名: 4-({1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidin-3-yl}carbamoyl)pyridin-1-ium-1-olate
• 别名: N-{1-[2-(4-fluorophenyl)ethyl]-5-oxo-3-pyrrolidinyl}isonicotinamide 1-oxide

理论计算性质

JChem

• Acid pKa: 14.298822
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.03078754
• LogD (pH = 7.4): -0.030783335
• Log P: -0.03078323
• 摩尔折射率: 90.8733 cm^3
• 极化性: 33.58521 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: 1.25
• LOG S: -3.88
• 极化表面积: 76.35 Å^2
• 可自由旋转的化学键: 5