1-[2-(4-amino-6-hydroxypyrimidin-2-yl)ethyl]-5-oxopyrrolidine-3-carboxylic acid

• ChemBase编号: 842670
• 分子式: C11H14N4O4
• 平均质量: 266.25326
• 单一同位素质量: 266.10150495
• SMILES: N1(C(=O)CC(C1)C(=O)O)CCc1nc(cc(n1)O)N
• Canonical SMILES: Nc1nc(CCN2CC(CC2=O)C(=O)O)nc(c1)O
• InChI: InChI=1S/C11H14N4O4/c12-7-4-9(16)14-8(13-7)1-2-15-5-6(11(18)19)3-10(15)17/h4,6H,1-3,5H2,(H,18,19)(H3,12,13,14,16)
• InChIKey: LNWCJKNRBDLNAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-amino-6-hydroxypyrimidin-2-yl)ethyl]-5-oxopyrrolidine-3-carboxylic acid
• IUPAC传统名: 1-[2-(4-amino-6-hydroxypyrimidin-2-yl)ethyl]-5-oxopyrrolidine-3-carboxylic acid
• 别名: 1-[2-(4-amino-6-hydroxypyrimidin-2-yl)ethyl]-5-oxopyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.349742
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -2.5097003
• LogD (pH = 7.4): -3.7536001
• Log P: -0.58841324
• 摩尔折射率: 66.0358 cm^3
• 极化性: 24.356152 Å^3
• 极化表面积: 129.64 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 0.15
• LOG S: -2.58
• 极化表面积: 129.64 Å^2
• 可自由旋转的化学键: 4