6-oxo-N-{[1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]methyl}-1,6-dihydropyridine-3-carboxamide

• ChemBase编号: 625304
• 分子式: C17H20N4O2
• 平均质量: 312.3663
• 单一同位素质量: 312.1586259
• SMILES: c1(C(=O)NCC2CN(Cc3ncccc3)CC2)c[nH]c(=O)cc1
• Canonical SMILES: O=C(c1ccc(=O)[nH]c1)NCC1CCN(C1)Cc1ccccn1
• InChI: InChI=1S/C17H20N4O2/c22-16-5-4-14(10-19-16)17(23)20-9-13-6-8-21(11-13)12-15-3-1-2-7-18-15/h1-5,7,10,13H,6,8-9,11-12H2,(H,19,22)(H,20,23)
• InChIKey: ZBEOISTUZFJMJA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.588673
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.649008
• LogD (pH = 7.4): -0.94164664
• Log P: -0.45868325
• 摩尔折射率: 88.2662 cm^3
• 极化性: 33.532436 Å^3
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -1.39
• LOG S: -0.3
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 5