(2S,3R,4R,5S)-2,5-bis(benzyloxy)-3,4-dihydroxy-N-[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-N'-[(3R,5R)-5-(hydroxymethyl)oxolan-3-yl]hexanediamide

• ChemBase编号: 1655
• 分子式: C34H40N2O9
• 平均质量: 620.6894
• 单一同位素质量: 620.27338087
• SMILES: OC[C@H]1C[C@H](CO1)NC(=O)[C@@H](OCc1ccccc1)[C@H](O)[C@@H](O)[C@H](OCc1ccccc1)C(=O)N[C@H]1[C@H](O)Cc2ccccc12
• Canonical SMILES: OC[C@@H]1OC[C@@H](C1)NC(=O)[C@H]([C@@H]([C@H]([C@@H](C(=O)N[C@H]1[C@H](O)Cc2c1cccc2)OCc1ccccc1)O)O)OCc1ccccc1
• InChI: InChI=1S/C34H40N2O9/c37-17-25-16-24(20-43-25)35-33(41)31(44-18-21-9-3-1-4-10-21)29(39)30(40)32(45-19-22-11-5-2-6-12-22)34(42)36-28-26-14-8-7-13-23(26)15-27(28)38/h1-14,24-25,27-32,37-40H,15-20H2,(H,35,41)(H,36,42)/t24-,25-,27-,28-,29-,30-,31+,32+/m1/s1
• InChIKey: HLBCBFBFJWGTFR-BPFPTIRQSA-N

名称和登记号

名称

• IUPAC标准名: (2S,3R,4R,5S)-2,5-bis(benzyloxy)-3,4-dihydroxy-N-[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-N'-[(3R,5R)-5-(hydroxymethyl)oxolan-3-yl]hexanediamide
• IUPAC传统名: @inhibitor BEA369
• 别名: Inhibitor BEA369

登记号

• PubChem SID: 46508409; 160965112
• PubChem CID: 46936248

理论计算性质

JChem

• Acid pKa: 12.159886
• 质子受体: 9
• 质子供体: 6
• LogD (pH = 5.5): 0.94388145
• LogD (pH = 7.4): 0.94387454
• Log P: 0.9438815
• 摩尔折射率: 163.4313 cm^3
• 极化性: 64.53328 Å^3
• 极化表面积: 166.81 Å^2
• 可自由旋转的化学键: 14
• 里宾斯基五规则: false

ALOGPS 2.1

• Log P: 0.72
• LOG S: -3.62
• 溶解度: 1.48e-01 g/l

详细说明

DrugBank - DB01887

Drug information: experimental