1-[(5-methylpyrazin-2-yl)methyl]-5-oxopyrrolidine-3-carboxylic acid

• ChemBase编号: 841698
• 分子式: C11H13N3O3
• 平均质量: 235.23922
• 单一同位素质量: 235.09569129
• SMILES: N1(C(=O)CC(C1)C(=O)O)Cc1ncc(nc1)C
• Canonical SMILES: Cc1cnc(cn1)CN1CC(CC1=O)C(=O)O
• InChI: InChI=1S/C11H13N3O3/c1-7-3-13-9(4-12-7)6-14-5-8(11(16)17)2-10(14)15/h3-4,8H,2,5-6H2,1H3,(H,16,17)
• InChIKey: AUWCPCUYEPXWEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-methylpyrazin-2-yl)methyl]-5-oxopyrrolidine-3-carboxylic acid
• IUPAC传统名: 1-[(5-methylpyrazin-2-yl)methyl]-5-oxopyrrolidine-3-carboxylic acid
• 别名: 1-[(5-methylpyrazin-2-yl)methyl]-5-oxopyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.4094715
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.5557618
• LogD (pH = 7.4): -4.876328
• Log P: -1.4753109
• 摩尔折射率: 57.6086 cm^3
• 极化性: 22.44064 Å^3
• 极化表面积: 83.39 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.56
• LOG S: -1.75
• 极化表面积: 83.39 Å^2
• 可自由旋转的化学键: 3