5-{[(4-nitrophenyl)methyl](phosphonomethyl)amino}pentanoic acid

• ChemBase编号: 4980
• 分子式: C13H19N2O7P
• 平均质量: 346.272921
• 单一同位素质量: 346.09298759
• SMILES: c1cc(ccc1[N+](=O)[O-])CN(CP(=O)(O)O)CCCCC(=O)O
• Canonical SMILES: OC(=O)CCCCN(CP(=O)(O)O)Cc1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C13H19N2O7P/c16-13(17)3-1-2-8-14(10-23(20,21)22)9-11-4-6-12(7-5-11)15(18)19/h4-7H,1-3,8-10H2,(H,16,17)(H2,20,21,22)
• InChIKey: RWVBLRUMXIXUAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[(4-nitrophenyl)methyl](phosphonomethyl)amino}pentanoic acid
• IUPAC传统名: 5-{[(4-nitrophenyl)methyl](phosphonomethyl)amino}pentanoic acid
• 别名: 1-[N-4'-NITROBENZYL-N-4'-CARBOXYBUTYLAMINO]METHYLPHOSPHONIC ACID

登记号

• PubChem SID: 99443800; 160968412
• PubChem CID: 445651

理论计算性质

JChem

• Acid pKa: -0.8051077
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): -1.7206348
• LogD (pH = 7.4): -4.226066
• Log P: -0.3839265
• 摩尔折射率: 82.6421 cm^3
• 极化性: 31.526844 Å^3
• 极化表面积: 143.89 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 0.66
• LOG S: -3.0
• 溶解度: 3.43e-01 g/l

详细说明

DrugBank - DB07329

Drug information: experimental