[(2Z,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-pentanamidooxan-2-ylidene]amino N-phenylcarbamate

• ChemBase编号: 6307
• 分子式: C18H25N3O7
• 平均质量: 395.407
• 单一同位素质量: 395.16925016
• SMILES: CCCCC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O/C/1=N\OC(=O)Nc1ccccc1
• Canonical SMILES: CCCCC(=O)N[C@H]1/C(=N/OC(=O)Nc2ccccc2)/O[C@@H]([C@H]([C@@H]1O)O)CO
• InChI: InChI=1S/C18H25N3O7/c1-2-3-9-13(23)20-14-16(25)15(24)12(10-22)27-17(14)21-28-18(26)19-11-7-5-4-6-8-11/h4-8,12,14-16,22,24-25H,2-3,9-10H2,1H3,(H,19,26)(H,20,23)/b21-17-/t12-,14-,15-,16-/m1/s1
• InChIKey: NUNQIQQEEPOGDJ-JDOAOKHLSA-N

名称和登记号

名称

• IUPAC标准名: [(2Z,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-pentanamidooxan-2-ylidene]amino N-phenylcarbamate
• IUPAC传统名: [(2Z,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-pentanamidooxan-2-ylidene]amino N-phenylcarbamate
• 别名: [[(3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(pentanoylamino)oxan-2-ylidene]amino] N-phenylcarbamate

登记号

• PubChem SID: 162103415
• PubChem CID: 11582002

理论计算性质

JChem

• Acid pKa: 11.81029
• 质子受体: 8
• 质子供体: 5
• LogD (pH = 5.5): 0.58336914
• LogD (pH = 7.4): 0.5833544
• Log P: 0.58336985
• 摩尔折射率: 98.0829 cm^3
• 极化性: 38.23467 Å^3
• 极化表面积: 149.71 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 0.46
• LOG S: -2.65
• 溶解度: 8.83e-01 g/l

详细说明

DrugBank - DB08704

Drug information: experimental