1-{[5-(2-methylpropyl)-1,2-oxazol-3-yl]methyl}-5-oxopyrrolidine-3-carboxylic acid

• ChemBase编号: 400965
• 分子式: C13H18N2O4
• 平均质量: 266.29302
• 单一同位素质量: 266.12665707
• SMILES: N1(C(=O)CC(C1)C(=O)O)Cc1noc(c1)CC(C)C
• Canonical SMILES: CC(Cc1onc(c1)CN1CC(CC1=O)C(=O)O)C
• InChI: InChI=1S/C13H18N2O4/c1-8(2)3-11-5-10(14-19-11)7-15-6-9(13(17)18)4-12(15)16/h5,8-9H,3-4,6-7H2,1-2H3,(H,17,18)
• InChIKey: BNBWUDDXTCAIPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[5-(2-methylpropyl)-1,2-oxazol-3-yl]methyl}-5-oxopyrrolidine-3-carboxylic acid
• IUPAC传统名: 1-{[5-(2-methylpropyl)-1,2-oxazol-3-yl]methyl}-5-oxopyrrolidine-3-carboxylic acid
• 别名: 1-[(5-isobutylisoxazol-3-yl)methyl]-5-oxopyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.9678586
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.89355195
• LogD (pH = 7.4): -2.5303724
• Log P: 0.6468806
• 摩尔折射率: 67.5962 cm^3
• 极化性: 25.750132 Å^3
• 极化表面积: 83.64 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: 5
• 质子供体: 1
• Log P: 1.1
• LOG S: -2.08
• 极化表面积: 83.64 Å^2
• 可自由旋转的化学键: 5