N-[(2S,3R,4R)-2-[(5-amino-4-oxo-3,4-dihydrophthalazin-1-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide

• ChemBase编号: 84784
• 分子式: C16H20N4O7
• 平均质量: 380.3526
• 单一同位素质量: 380.133199
• SMILES: [nH]1nc(c2c(c(ccc2)N)c1=O)O[C@H]1[C@@H]([C@H](C(C(O1)CO)O)O)NC(=O)C
• Canonical SMILES: OCC1O[C@@H](Oc2n[nH]c(=O)c3c2cccc3N)[C@@H]([C@H](C1O)O)NC(=O)C
• InChI: InChI=1S/C16H20N4O7/c1-6(22)18-11-13(24)12(23)9(5-21)26-16(11)27-15-7-3-2-4-8(17)10(7)14(25)19-20-15/h2-4,9,11-13,16,21,23-24H,5,17H2,1H3,(H,18,22)(H,19,25)/t9?,11-,12?,13-,16+/m1/s1
• InChIKey: YLCXXNRWYKEOPP-TZXGPFMISA-N

名称和登记号

名称

• IUPAC标准名: N-[(2S,3R,4R)-2-[(5-amino-4-oxo-3,4-dihydrophthalazin-1-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
• IUPAC传统名: N-[(2S,3R,4R)-2-[(5-amino-4-oxo-3H-phthalazin-1-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
• 别名: LUM-NAG; N-Acetyl-2-aminophthalylhydrazido-beta-D-glucosaminide

登记号

• CAS号: 128879-80-1
• MDL号: MFCD00133677
• PubChem SID: 162071900
• PubChem CID: 44118861

理论计算性质

• Acid pKa: 10.990614
• 质子受体: 8
• 质子供体: 6
• LogD (pH = 5.5): -1.8331859
• LogD (pH = 7.4): -1.8332261
• Log P: -1.8331264
• 摩尔折射率: 91.3515 cm^3
• 极化性: 34.851578 Å^3
• 极化表面积: 175.73 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

分子性质

理化性质

• 熔点: 178-180°C

安全信息

• 保存注意事项: Irritant

详细说明

Apollo Scientific Ltd - OR2770T

A chemiluminescent substrate forN-Acetyl-b-D-glucosamidase.