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

• ChemBase编号: 652766
• 分子式: C15H21N3O3
• 平均质量: 291.34554
• 单一同位素质量: 291.15829155
• SMILES: N1(C(=O)CC(NC(=O)c2cc[n+]([O-])cc2)C1)CC(C)(C)C
• Canonical SMILES: [O-][n+]1ccc(cc1)C(=O)NC1CC(=O)N(C1)CC(C)(C)C
• InChI: InChI=1S/C15H21N3O3/c1-15(2,3)10-17-9-12(8-13(17)19)16-14(20)11-4-6-18(21)7-5-11/h4-7,12H,8-10H2,1-3H3,(H,16,20)
• InChIKey: GGQMKKAUWGZWJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[1-(2,2-dimethylpropyl)-5-oxopyrrolidin-3-yl]carbamoyl}pyridin-1-ium-1-olate
• IUPAC传统名: 4-{[1-(2,2-dimethylpropyl)-5-oxopyrrolidin-3-yl]carbamoyl}pyridin-1-ium-1-olate
• 别名: N-[1-(2,2-dimethylpropyl)-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): -0.56431985
• LogD (pH = 7.4): -0.56431556
• Log P: -0.56431544
• 摩尔折射率: 79.4316 cm^3
• 极化性: 29.821432 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: 1.04
• LOG S: -2.41
• 极化表面积: 76.35 Å^2
• 可自由旋转的化学键: 4