N-[5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]-3-(pyrazin-2-yl)propanamide

• ChemBase编号: 462719
• 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)NC(=O)CCc1nccnc1)CCc1ccccc1
• Canonical SMILES: O=C(NC1CN(C(=O)C1)CCc1ccccc1)CCc1nccnc1
• InChI: InChI=1S/C19H22N4O2/c24-18(7-6-16-13-20-9-10-21-16)22-17-12-19(25)23(14-17)11-8-15-4-2-1-3-5-15/h1-5,9-10,13,17H,6-8,11-12,14H2,(H,22,24)
• InChIKey: HIEFGTARNBDYCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]-3-(pyrazin-2-yl)propanamide
• IUPAC传统名: N-[5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]-3-(pyrazin-2-yl)propanamide
• 别名: N-[5-oxo-1-(2-phenylethyl)-3-pyrrolidinyl]-3-(2-pyrazinyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.168597
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.16764481
• LogD (pH = 7.4): 0.16764928
• Log P: 0.16764934
• 摩尔折射率: 93.4163 cm^3
• 极化性: 36.39332 Å^3
• 极化表面积: 75.19 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: 4
• 质子供体: 1
• Log P: 1.33
• LOG S: -2.81
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 7