1-{2-[ethyl(3-methylphenyl)amino]ethyl}-5-oxopyrrolidine-3-carboxylic acid

• ChemBase编号: 843766
• 分子式: C16H22N2O3
• 平均质量: 290.35748
• 单一同位素质量: 290.16304257
• SMILES: N1(C(=O)CC(C1)C(=O)O)CCN(c1cc(ccc1)C)CC
• Canonical SMILES: CCN(c1cccc(c1)C)CCN1CC(CC1=O)C(=O)O
• InChI: InChI=1S/C16H22N2O3/c1-3-17(14-6-4-5-12(2)9-14)7-8-18-11-13(16(20)21)10-15(18)19/h4-6,9,13H,3,7-8,10-11H2,1-2H3,(H,20,21)
• InChIKey: QHMGHMYBAOKBMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[ethyl(3-methylphenyl)amino]ethyl}-5-oxopyrrolidine-3-carboxylic acid
• IUPAC传统名: 1-{2-[ethyl(3-methylphenyl)amino]ethyl}-5-oxopyrrolidine-3-carboxylic acid
• 别名: 1-{2-[ethyl(3-methylphenyl)amino]ethyl}-5-oxopyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.3363004
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5548262
• LogD (pH = 7.4): -1.0644616
• Log P: 0.7801662
• 摩尔折射率: 81.5479 cm^3
• 极化性: 30.811619 Å^3
• 极化表面积: 60.85 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: 3.45
• LOG S: -4.26
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 6