3-[(1-cycloheptyl-5-oxopyrrolidin-3-yl)carbamoyl]pyridin-1-ium-1-olate

• ChemBase编号: 485951
• 分子式: C17H23N3O3
• 平均质量: 317.38282
• 单一同位素质量: 317.17394161
• SMILES: N1(C(=O)CC(NC(=O)c2c[n+]([O-])ccc2)C1)C1CCCCCC1
• Canonical SMILES: [O-][n+]1cccc(c1)C(=O)NC1CC(=O)N(C1)C1CCCCCC1
• InChI: InChI=1S/C17H23N3O3/c21-16-10-14(12-20(16)15-7-3-1-2-4-8-15)18-17(22)13-6-5-9-19(23)11-13/h5-6,9,11,14-15H,1-4,7-8,10,12H2,(H,18,22)
• InChIKey: GACMUFANYDZELW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1-cycloheptyl-5-oxopyrrolidin-3-yl)carbamoyl]pyridin-1-ium-1-olate
• IUPAC传统名: 3-[(1-cycloheptyl-5-oxopyrrolidin-3-yl)carbamoyl]pyridin-1-ium-1-olate
• 别名: N-(1-cycloheptyl-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): 0.05721681
• LogD (pH = 7.4): 0.057218388
• Log P: 0.057219706
• 摩尔折射率: 86.9045 cm^3
• 极化性: 32.770855 Å^3
• 极化表面积: 76.35 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.51
• LOG S: -3.69
• 极化表面积: 76.35 Å^2
• 可自由旋转的化学键: 3