1-[2-hydroxy-2-(prop-2-en-1-yl)pent-4-en-1-yl]-5-oxopyrrolidine-3-carboxylic acid

• ChemBase编号: 630791
• 分子式: C13H19NO4
• 平均质量: 253.29426
• 单一同位素质量: 253.13140809
• SMILES: N1(C(=O)CC(C1)C(=O)O)CC(O)(CC=C)CC=C
• Canonical SMILES: C=CCC(CN1CC(CC1=O)C(=O)O)(CC=C)O
• InChI: InChI=1S/C13H19NO4/c1-3-5-13(18,6-4-2)9-14-8-10(12(16)17)7-11(14)15/h3-4,10,18H,1-2,5-9H2,(H,16,17)
• InChIKey: UYFZHSVQIGIPII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-hydroxy-2-(prop-2-en-1-yl)pent-4-en-1-yl]-5-oxopyrrolidine-3-carboxylic acid
• IUPAC传统名: 1-[2-hydroxy-2-(prop-2-en-1-yl)pent-4-en-1-yl]-5-oxopyrrolidine-3-carboxylic acid
• 别名: 1-(2-allyl-2-hydroxypent-4-en-1-yl)-5-oxopyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.484317
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.698371
• LogD (pH = 7.4): -2.465646
• Log P: 0.35597456
• 摩尔折射率: 66.928 cm^3
• 极化性: 25.84608 Å^3
• 极化表面积: 77.84 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: 2
• Log P: 1.22
• LOG S: -2.09
• 极化表面积: 77.84 Å^2
• 可自由旋转的化学键: 7