6-oxo-N-({1-[(2E)-3-phenylprop-2-en-1-yl]pyrrolidin-3-yl}methyl)-1,6-dihydropyridine-3-carboxamide

• ChemBase编号: 354043
• 分子式: C20H23N3O2
• 平均质量: 337.41552
• 单一同位素质量: 337.17902699
• SMILES: c1(C(=O)NCC2CN(CC2)C/C=C/c2ccccc2)c[nH]c(=O)cc1
• Canonical SMILES: O=C(c1ccc(=O)[nH]c1)NCC1CCN(C1)C/C=C/c1ccccc1
• InChI: InChI=1S/C20H23N3O2/c24-19-9-8-18(14-21-19)20(25)22-13-17-10-12-23(15-17)11-4-7-16-5-2-1-3-6-16/h1-9,14,17H,10-13,15H2,(H,21,24)(H,22,25)/b7-4+
• InChIKey: CZZAMVAUZRTXLH-QPJJXVBHSA-N

名称和登记号

名称

• IUPAC标准名: 6-oxo-N-({1-[(2E)-3-phenylprop-2-en-1-yl]pyrrolidin-3-yl}methyl)-1,6-dihydropyridine-3-carboxamide
• IUPAC传统名: 6-oxo-N-({1-[(2E)-3-phenylprop-2-en-1-yl]pyrrolidin-3-yl}methyl)-1H-pyridine-3-carboxamide
• 别名: 6-oxo-N-({1-[(2E)-3-phenylprop-2-en-1-yl]pyrrolidin-3-yl}methyl)-1,6-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.592686
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.6775116
• LogD (pH = 7.4): 0.049974818
• Log P: 1.1830101
• 摩尔折射率: 101.2639 cm^3
• 极化性: 37.94836 Å^3
• 极化表面积: 61.44 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: 3
• 质子供体: 2
• Log P: 0.82
• LOG S: -2.36
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 6