3-{[5-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]carbamoyl}pyridin-1-ium-1-olate

• ChemBase编号: 783753
• 分子式: C19H21N3O3
• 平均质量: 339.38834
• 单一同位素质量: 339.15829155
• SMILES: C1(=O)N(CC(C1)NC(=O)c1c[n+]([O-])ccc1)CCCc1ccccc1
• Canonical SMILES: [O-][n+]1cccc(c1)C(=O)NC1CN(C(=O)C1)CCCc1ccccc1
• InChI: InChI=1S/C19H21N3O3/c23-18-12-17(20-19(24)16-9-5-11-22(25)13-16)14-21(18)10-4-8-15-6-2-1-3-7-15/h1-3,5-7,9,11,13,17H,4,8,10,12,14H2,(H,20,24)
• InChIKey: CUSULNBRWAEWKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[5-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]carbamoyl}pyridin-1-ium-1-olate
• IUPAC传统名: 3-{[5-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]carbamoyl}pyridin-1-ium-1-olate
• 别名: N-[5-oxo-1-(3-phenylpropyl)-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): 0.27108064
• LogD (pH = 7.4): 0.2710822
• Log P: 0.2710835
• 摩尔折射率: 95.2579 cm^3
• 极化性: 35.701843 Å^3
• 极化表面积: 76.35 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.49
• LOG S: -4.1
• 极化表面积: 76.35 Å^2
• 可自由旋转的化学键: 6