(2R)-N-hydroxy-N'-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-[(3-hydroxyphenyl)methyl]butanediamide

• ChemBase编号: 4493
• 分子式: C20H22N2O5
• 平均质量: 370.39908
• 单一同位素质量: 370.15287181
• SMILES: c1cccc2c1C[C@H]([C@H]2NC(=O)[C@H](Cc1cccc(c1)O)CC(=O)NO)O
• Canonical SMILES: ONC(=O)C[C@H](C(=O)N[C@@H]1[C@H](O)Cc2c1cccc2)Cc1cccc(c1)O
• InChI: InChI=1S/C20H22N2O5/c23-15-6-3-4-12(9-15)8-14(11-18(25)22-27)20(26)21-19-16-7-2-1-5-13(16)10-17(19)24/h1-7,9,14,17,19,23-24,27H,8,10-11H2,(H,21,26)(H,22,25)/t14-,17-,19+/m1/s1
• InChIKey: VXDKQRWTOJFQKH-BJZITVGISA-N

名称和登记号

名称

• IUPAC标准名: (2R)-N-hydroxy-N'-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-[(3-hydroxyphenyl)methyl]butanediamide
• IUPAC传统名: (2R)-N-hydroxy-N'-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-[(3-hydroxyphenyl)methyl]butanediamide
• 别名: (2R)-N~4~-hydroxy-2-(3-hydroxybenzyl)-N~1~-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]butanediamide

登记号

• PubChem SID: 99443308; 160967925
• PubChem CID: 11143173

理论计算性质

JChem

• Acid pKa: 8.794543
• 质子受体: 5
• 质子供体: 5
• LogD (pH = 5.5): 1.2194941
• LogD (pH = 7.4): 1.2025212
• Log P: 1.2197134
• 摩尔折射率: 98.649 cm^3
• 极化性: 38.21119 Å^3
• 极化表面积: 118.89 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: 0.7
• LOG S: -3.36
• 溶解度: 1.62e-01 g/l

详细说明

DrugBank - DB06837

Drug information: experimental