1-{2-[(2-methylprop-2-en-1-yl)oxy]phenyl}-5-oxopyrrolidine-3-carboxylic acid

• ChemBase编号: 845958
• 分子式: C15H17NO4
• 平均质量: 275.29978
• 单一同位素质量: 275.11575803
• SMILES: N1(C(=O)CC(C1)C(=O)O)c1c(OCC(=C)C)cccc1
• Canonical SMILES: CC(=C)COc1ccccc1N1CC(CC1=O)C(=O)O
• InChI: InChI=1S/C15H17NO4/c1-10(2)9-20-13-6-4-3-5-12(13)16-8-11(15(18)19)7-14(16)17/h3-6,11H,1,7-9H2,2H3,(H,18,19)
• InChIKey: UJKFBLDSGMAQAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(2-methylprop-2-en-1-yl)oxy]phenyl}-5-oxopyrrolidine-3-carboxylic acid
• IUPAC传统名: 1-{2-[(2-methylprop-2-en-1-yl)oxy]phenyl}-5-oxopyrrolidine-3-carboxylic acid
• 别名: 1-{2-[(2-methylprop-2-en-1-yl)oxy]phenyl}-5-oxopyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.8173878
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.18778655
• LogD (pH = 7.4): -1.7566941
• Log P: 1.497617
• 摩尔折射率: 72.926 cm^3
• 极化性: 28.341877 Å^3
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.9
• LOG S: -3.68
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 5