1-ethyl-2-oxo-N-[2-(3-phenylpyrrolidin-1-yl)ethyl]-1,2-dihydropyridine-4-carboxamide

• ChemBase编号: 635738
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: c1(=O)cc(C(=O)NCCN2CC(CC2)c2ccccc2)ccn1CC
• Canonical SMILES: CCn1ccc(cc1=O)C(=O)NCCN1CCC(C1)c1ccccc1
• InChI: InChI=1S/C20H25N3O2/c1-2-23-12-9-17(14-19(23)24)20(25)21-10-13-22-11-8-18(15-22)16-6-4-3-5-7-16/h3-7,9,12,14,18H,2,8,10-11,13,15H2,1H3,(H,21,25)
• InChIKey: NYUPUDACKNMWGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-2-oxo-N-[2-(3-phenylpyrrolidin-1-yl)ethyl]-1,2-dihydropyridine-4-carboxamide
• IUPAC传统名: 1-ethyl-2-oxo-N-[2-(3-phenylpyrrolidin-1-yl)ethyl]pyridine-4-carboxamide
• 别名: 1-ethyl-2-oxo-N-[2-(3-phenylpyrrolidin-1-yl)ethyl]-1,2-dihydropyridine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.728508
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.5547373
• LogD (pH = 7.4): 0.18418108
• Log P: 1.372352
• 摩尔折射率: 100.5354 cm^3
• 极化性: 38.03574 Å^3
• 极化表面积: 52.65 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: 1
• Log P: 1.32
• LOG S: -2.8
• 极化表面积: 54.34 Å^2
• 可自由旋转的化学键: 6