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

• ChemBase编号: 389694
• 分子式: C18H18ClN3O3
• 平均质量: 359.80682
• 单一同位素质量: 359.10366913
• SMILES: N1(C(=O)CC(NC(=O)c2c[n+]([O-])ccc2)C1)CCc1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)CCN1CC(CC1=O)NC(=O)c1ccc[n+](c1)[O-]
• InChI: InChI=1S/C18H18ClN3O3/c19-15-5-1-3-13(9-15)6-8-21-12-16(10-17(21)23)20-18(24)14-4-2-7-22(25)11-14/h1-5,7,9,11,16H,6,8,10,12H2,(H,20,24)
• InChIKey: QBKXEYVCQNRHQN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.877301
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.43055668
• LogD (pH = 7.4): 0.4305582
• Log P: 0.43055952
• 摩尔折射率: 95.4617 cm^3
• 极化性: 35.769207 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: 1.82
• LOG S: -4.25
• 极化表面积: 76.35 Å^2
• 可自由旋转的化学键: 5