2-[(2S,4S)-2-[(1S)-1-amino-2-hydroxyethyl]-4-[(4-hydroxyphenyl)methyl]-5-oxoimidazolidin-1-yl]acetic acid

• ChemBase编号: 3205
• 分子式: C14H19N3O5
• 平均质量: 309.31776
• 单一同位素质量: 309.13247072
• SMILES: N[C@H](CO)[C@H]1N[C@@H](Cc2ccc(O)cc2)C(=O)N1CC(=O)O
• Canonical SMILES: OC[C@H]([C@H]1N[C@H](C(=O)N1CC(=O)O)Cc1ccc(cc1)O)N
• InChI: InChI=1S/C14H19N3O5/c15-10(7-18)13-16-11(14(22)17(13)6-12(20)21)5-8-1-3-9(19)4-2-8/h1-4,10-11,13,16,18-19H,5-7,15H2,(H,20,21)/t10-,11+,13+/m1/s1
• InChIKey: IOOVFQXJDCDSOE-MDZLAQPJSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2S,4S)-2-[(1S)-1-amino-2-hydroxyethyl]-4-[(4-hydroxyphenyl)methyl]-5-oxoimidazolidin-1-yl]acetic acid
• IUPAC传统名: [(2S,4S)-2-[(1S)-1-amino-2-hydroxyethyl]-4-[(4-hydroxyphenyl)methyl]-5-oxoimidazolidin-1-yl]acetic acid
• 别名: [4-(4-Hydroxy-Benzyl)-2-(2-Hydroxy-1-Methyl-Ethyl)-5-Oxo-Imidazolidin-1-Yl]-Acetic Acid

登记号

• PubChem SID: 160966649; 46505470
• PubChem CID: 46936708

理论计算性质

JChem

• Acid pKa: 3.466728
• 质子受体: 7
• 质子供体: 5
• LogD (pH = 5.5): -3.2133026
• LogD (pH = 7.4): -3.299781
• Log P: -3.2137315
• 摩尔折射率: 76.2529 cm^3
• 极化性: 30.419031 Å^3
• 极化表面积: 136.12 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: -2.39
• LOG S: -1.72
• 溶解度: 5.93e+00 g/l

详细说明

DrugBank - DB03537

Drug information: experimental