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

• ChemBase编号: 5080
• 分子式: C17H23N3O7
• 平均质量: 381.38042
• 单一同位素质量: 381.15360009
• SMILES: CCCC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O/C/1=N\OC(=O)Nc1ccccc1
• Canonical SMILES: CCCC(=O)N[C@H]1/C(=N/OC(=O)Nc2ccccc2)/O[C@@H]([C@H]([C@@H]1O)O)CO
• InChI: InChI=1S/C17H23N3O7/c1-2-6-12(22)19-13-15(24)14(23)11(9-21)26-16(13)20-27-17(25)18-10-7-4-3-5-8-10/h3-5,7-8,11,13-15,21,23-24H,2,6,9H2,1H3,(H,18,25)(H,19,22)/b20-16-/t11-,13-,14-,15-/m1/s1
• InChIKey: ITVRELFVFCOUMV-ZVZWZHPPSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 160968511; 99443903
• PubChem CID: 11509180

理论计算性质

JChem

• Acid pKa: 11.774928
• 质子受体: 8
• 质子供体: 5
• LogD (pH = 5.5): 0.13880067
• LogD (pH = 7.4): 0.1387845
• Log P: 0.13880119
• 摩尔折射率: 93.4819 cm^3
• 极化性: 36.411705 Å^3
• 极化表面积: 149.71 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 0.12
• LOG S: -2.57
• 溶解度: 1.04e+00 g/l

详细说明

DrugBank - DB07432

Drug information: experimental