2-[3-(1-{[(benzyloxy)carbonyl]amino}ethyl)-6-oxo-1,6-dihydropyridazin-1-yl]acetic acid

• ChemBase编号: 77546
• 分子式: C16H17N3O5
• 平均质量: 331.32328
• 单一同位素质量: 331.11682066
• SMILES: n1c(C(NC(=O)OCc2ccccc2)C)ccc(=O)n1CC(=O)O
• Canonical SMILES: CC(c1ccc(=O)n(n1)CC(=O)O)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C16H17N3O5/c1-11(13-7-8-14(20)19(18-13)9-15(21)22)17-16(23)24-10-12-5-3-2-4-6-12/h2-8,11H,9-10H2,1H3,(H,17,23)(H,21,22)
• InChIKey: GMEKLKOKCLAGDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(1-{[(benzyloxy)carbonyl]amino}ethyl)-6-oxo-1,6-dihydropyridazin-1-yl]acetic acid
• IUPAC传统名: [3-(1-{[(benzyloxy)carbonyl]amino}ethyl)-6-oxopyridazin-1-yl]acetic acid
• 别名: {3-[1-(Benzyloxycarbonylamino)ethyl]-6-oxo-6H-pyridazin-1-yl}acetic acid; [6-(1-Aminoethyl)-2H-pyridazin-3-one]acetic acid, 6-CBZ protected

登记号

• MDL号: MFCD08461638
• PubChem SID: 162042418
• PubChem CID: 44118644

理论计算性质

• Acid pKa: 3.3939145
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.8813858
• LogD (pH = 7.4): -2.192439
• Log P: 1.212007
• 摩尔折射率: 84.9523 cm^3
• 极化性: 32.21779 Å^3
• 极化表面积: 108.3 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: Irritant