5-[(2R,3R)-2-{[(1S,2R)-2-{[(R)-(tert-butoxy)(hydroxy)methyl]amino}-1-hydroxy-3-phenylpropyl]amino}-3-hydroxy-3-(pentylamino)propyl]-2-(carboxymethoxy)benzoic acid

• ChemBase编号: 2686
• 分子式: C31H47N3O9
• 平均质量: 605.71958
• 单一同位素质量: 605.3312301
• SMILES: CCCCCN[C@H](O)[C@@H](Cc1ccc(OCC(=O)O)c(c1)C(=O)O)N[C@@H](O)[C@@H](Cc1ccccc1)N[C@H](O)OC(C)(C)C
• Canonical SMILES: CCCCCN[C@@H]([C@@H](Cc1ccc(c(c1)C(=O)O)OCC(=O)O)N[C@H]([C@@H](Cc1ccccc1)N[C@@H](OC(C)(C)C)O)O)O
• InChI: InChI=1S/C31H47N3O9/c1-5-6-10-15-32-27(37)23(18-21-13-14-25(42-19-26(35)36)22(16-21)29(39)40)33-28(38)24(17-20-11-8-7-9-12-20)34-30(41)43-31(2,3)4/h7-9,11-14,16,23-24,27-28,30,32-34,37-38,41H,5-6,10,15,17-19H2,1-4H3,(H,35,36)(H,39,40)/t23-,24-,27-,28+,30-/m1/s1
• InChIKey: WVFJFYADATXBBE-ZKBMQHRLSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(2R,3R)-2-{[(1S,2R)-2-{[(R)-(tert-butoxy)(hydroxy)methyl]amino}-1-hydroxy-3-phenylpropyl]amino}-3-hydroxy-3-(pentylamino)propyl]-2-(carboxymethoxy)benzoic acid
• IUPAC传统名: 5-[(2R,3R)-2-{[(1S,2R)-2-{[(R)-tert-butoxy(hydroxy)methyl]amino}-1-hydroxy-3-phenylpropyl]amino}-3-hydroxy-3-(pentylamino)propyl]-2-(carboxymethoxy)benzoic acid
• 别名: PNU177836

登记号

• PubChem SID: 46504805; 160966135
• PubChem CID: 46936546

理论计算性质

JChem

• Acid pKa: 2.7373307
• 质子受体: 12
• 质子供体: 8
• LogD (pH = 5.5): 0.29249126
• LogD (pH = 7.4): -1.3578126
• Log P: 0.7963428
• 摩尔折射率: 159.9365 cm^3
• 极化性: 63.611454 Å^3
• 极化表面积: 189.84 Å^2
• 可自由旋转的化学键: 21
• 里宾斯基五规则: false

ALOGPS 2.1

• Log P: 0.41
• LOG S: -3.78
• 溶解度: 1.01e-01 g/l

详细说明

DrugBank - DB02977

Drug information: experimental