5-(azidomethyl)-1-N,3-N-bis(3-{[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propyl)benzene-1,3-dicarboxamide

• ChemBase编号: 3292
• 分子式: C27H41N5O14
• 平均质量: 659.63954
• 单一同位素质量: 659.26500102
• SMILES: OC[C@@H]1O[C@H](OCCCNC(=O)c2cc(cc(CN=[N+]=[N-])c2)C(=O)NCCCO[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@H]1O
• Canonical SMILES: OC[C@@H]1O[C@H](OCCCNC(=O)c2cc(CN=[N+]=[N-])cc(c2)C(=O)NCCCO[C@H]2O[C@@H](CO)[C@@H]([C@H]([C@@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O
• InChI: InChI=1S/C27H41N5O14/c28-32-31-10-13-7-14(24(41)29-3-1-5-43-26-22(39)20(37)18(35)16(11-33)45-26)9-15(8-13)25(42)30-4-2-6-44-27-23(40)21(38)19(36)17(12-34)46-27/h7-9,16-23,26-27,33-40H,1-6,10-12H2,(H,29,41)(H,30,42)/t16-,17-,18-,19-,20+,21+,22-,23-,26-,27-/m0/s1
• InChIKey: GKRIMQPDERYOML-WUSUXDPJSA-N

名称和登记号

名称

• IUPAC标准名: 5-(azidomethyl)-1-N,3-N-bis(3-{[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propyl)benzene-1,3-dicarboxamide
• IUPAC传统名: 5-(azidomethyl)-1-N,3-N-bis(3-{[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propyl)benzene-1,3-dicarboxamide
• 别名: 1,3-Di(N-Propyloxy-a-Mannopyranosyl)-Carbomyl 5-Methyazido-Benzene

登记号

• PubChem SID: 160966734; 46506490
• PubChem CID: 46936738

理论计算性质

JChem

• Acid pKa: 4.672363
• 质子受体: 16
• 质子供体: 10
• LogD (pH = 5.5): -4.7245636
• LogD (pH = 7.4): -4.740898
• Log P: -4.627083
• 摩尔折射率: 154.2586 cm^3
• 极化性: 60.06967 Å^3
• 极化表面积: 286.39 Å^2
• 可自由旋转的化学键: 16
• 里宾斯基五规则: false

ALOGPS 2.1

• Log P: -1.31
• LOG S: -1.91
• 溶解度: 8.15e+00 g/l

详细说明

DrugBank - DB03634

Drug information: experimental