2-(2-oxo-4-phenylpyrrolidin-1-yl)-N-{2-[(pyridin-3-yl)amino]ethyl}acetamide

• ChemBase编号: 469129
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: N1(C(=O)CC(C1)c1ccccc1)CC(=O)NCCNc1cnccc1
• Canonical SMILES: O=C(CN1CC(CC1=O)c1ccccc1)NCCNc1cccnc1
• InChI: InChI=1S/C19H22N4O2/c24-18(22-10-9-21-17-7-4-8-20-12-17)14-23-13-16(11-19(23)25)15-5-2-1-3-6-15/h1-8,12,16,21H,9-11,13-14H2,(H,22,24)
• InChIKey: HXWZLHRNVNTNSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-oxo-4-phenylpyrrolidin-1-yl)-N-{2-[(pyridin-3-yl)amino]ethyl}acetamide
• IUPAC传统名: 2-(2-oxo-4-phenylpyrrolidin-1-yl)-N-[2-(pyridin-3-ylamino)ethyl]acetamide
• 别名: 2-(2-oxo-4-phenylpyrrolidin-1-yl)-N-[2-(pyridin-3-ylamino)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.32559
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.18210094
• LogD (pH = 7.4): 0.08900455
• Log P: 0.0943869
• 摩尔折射率: 96.6506 cm^3
• 极化性: 36.58578 Å^3
• 极化表面积: 74.33 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: -0.4
• LOG S: -2.64
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 7