2-hydroxy-N-[5-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]pyridine-3-carboxamide

• ChemBase编号: 621247
• 分子式: C19H21N3O3
• 平均质量: 339.38834
• 单一同位素质量: 339.15829155
• SMILES: C(=O)(c1c(nccc1)O)NC1CC(=O)N(C1)CCCc1ccccc1
• Canonical SMILES: O=C1CC(CN1CCCc1ccccc1)NC(=O)c1cccnc1O
• InChI: InChI=1S/C19H21N3O3/c23-17-12-15(21-19(25)16-9-4-10-20-18(16)24)13-22(17)11-5-8-14-6-2-1-3-7-14/h1-4,6-7,9-10,15H,5,8,11-13H2,(H,20,24)(H,21,25)
• InChIKey: AEEOJKYNTBGRJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-N-[5-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]pyridine-3-carboxamide
• IUPAC传统名: 2-hydroxy-N-[5-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]pyridine-3-carboxamide
• 别名: 2-hydroxy-N-[5-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]nicotinamide

理论计算性质

JChem

• Acid pKa: 10.031843
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.472101
• LogD (pH = 7.4): 2.471134
• Log P: 2.4721327
• 摩尔折射率: 94.24 cm^3
• 极化性: 35.84946 Å^3
• 极化表面积: 82.53 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: 2
• Log P: 1.56
• LOG S: -3.01
• 极化表面积: 82.53 Å^2
• 可自由旋转的化学键: 6