2-{[5-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]amino}pyridine-3-carboxamide

• ChemBase编号: 686824
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: C1(=O)N(CC(C1)Nc1c(C(=O)N)cccn1)CCCc1ccccc1
• Canonical SMILES: O=C1CC(CN1CCCc1ccccc1)Nc1ncccc1C(=O)N
• InChI: InChI=1S/C19H22N4O2/c20-18(25)16-9-4-10-21-19(16)22-15-12-17(24)23(13-15)11-5-8-14-6-2-1-3-7-14/h1-4,6-7,9-10,15H,5,8,11-13H2,(H2,20,25)(H,21,22)
• InChIKey: XHXFEOMDMILNHI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.780058
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.830359
• LogD (pH = 7.4): 2.021665
• Log P: 2.0248
• 摩尔折射率: 97.5562 cm^3
• 极化性: 36.372337 Å^3
• 极化表面积: 88.32 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.58
• LOG S: -3.87
• 极化表面积: 88.32 Å^2
• 可自由旋转的化学键: 7