3-decyl-4-hydroxy-2,5-dihydro-1H-pyrrole-2,5-dione

• ChemBase编号: 2767
• 分子式: C14H23NO3
• 平均质量: 253.33732
• 单一同位素质量: 253.1677936
• SMILES: N1C(=O)C(=C(C1=O)CCCCCCCCCC)O
• Canonical SMILES: CCCCCCCCCCC1=C(O)C(=O)NC1=O
• InChI: InChI=1S/C14H23NO3/c1-2-3-4-5-6-7-8-9-10-11-12(16)14(18)15-13(11)17/h2-10H2,1H3,(H2,15,16,17,18)
• InChIKey: LXIDJQZEXUQBGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-decyl-4-hydroxy-2,5-dihydro-1H-pyrrole-2,5-dione
• IUPAC传统名: 3-decyl-4-hydroxy-1H-pyrrole-2,5-dione
• 别名: 3-Decyl-2,5-Dioxo-4-Hydroxy-3-Pyrroline

登记号

• PubChem SID: 46508841; 160966215
• PubChem CID: 54676715; 444303

理论计算性质

JChem

• Acid pKa: 3.7610917
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5023122
• LogD (pH = 7.4): -0.038346164
• Log P: 3.2421079
• 摩尔折射率: 71.0849 cm^3
• 极化性: 27.453976 Å^3
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 3.9
• LOG S: -3.67
• 溶解度: 5.38e-02 g/l

详细说明

DrugBank - DB03064

Drug information: experimental