3-(2-methyl-5-oxopyrrolidin-2-yl)-N-(3-phenylpropyl)propanamide

• ChemBase编号: 395515
• 分子式: C17H24N2O2
• 平均质量: 288.38466
• 单一同位素质量: 288.18377802
• SMILES: N1C(=O)CCC1(CCC(=O)NCCCc1ccccc1)C
• Canonical SMILES: O=C(CCC1(C)CCC(=O)N1)NCCCc1ccccc1
• InChI: InChI=1S/C17H24N2O2/c1-17(12-10-16(21)19-17)11-9-15(20)18-13-5-8-14-6-3-2-4-7-14/h2-4,6-7H,5,8-13H2,1H3,(H,18,20)(H,19,21)
• InChIKey: XBZRUGWPQLUMKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methyl-5-oxopyrrolidin-2-yl)-N-(3-phenylpropyl)propanamide
• IUPAC传统名: 3-(2-methyl-5-oxopyrrolidin-2-yl)-N-(3-phenylpropyl)propanamide
• 别名: 3-(2-methyl-5-oxo-2-pyrrolidinyl)-N-(3-phenylpropyl)propanamide

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 14.392357
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.6388279
• LogD (pH = 7.4): 1.638828
• Log P: 1.6388282
• 摩尔折射率: 82.7928 cm^3
• 极化性: 32.271305 Å^3
• 极化表面积: 58.2 Å^2
• 可自由旋转的化学键: 7

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 1.56
• LOG S: -2.58
• 极化表面积: 58.2 Å^2
• 可自由旋转的化学键: 7