(1,2,3,4-tetrahydroquinolin-8-yloxy)phosphonic acid

• ChemBase编号: 3195
• 分子式: C9H12NO4P
• 平均质量: 229.169641
• 单一同位素质量: 229.0503945
• SMILES: C1Cc2c(NC1)c(ccc2)OP(=O)(O)O
• Canonical SMILES: OP(=O)(Oc1cccc2c1NCCC2)O
• InChI: InChI=1S/C9H12NO4P/c11-15(12,13)14-8-5-1-3-7-4-2-6-10-9(7)8/h1,3,5,10H,2,4,6H2,(H2,11,12,13)
• InChIKey: NSJSAHCLJYVEDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1,2,3,4-tetrahydroquinolin-8-yloxy)phosphonic acid
• IUPAC传统名: 1,2,3,4-tetrahydroquinolin-8-yloxyphosphonic acid
• 别名: RU79073

登记号

• PubChem SID: 160966639; 46508465
• PubChem CID: 5287550

理论计算性质

JChem

• Acid pKa: 1.1931447
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.92237794
• LogD (pH = 7.4): -2.143992
• Log P: 0.4005644
• 摩尔折射率: 57.0162 cm^3
• 极化性: 21.149471 Å^3
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 1.11
• LOG S: -1.89
• 溶解度: 2.94e+00 g/l

详细说明

DrugBank - DB03525

Drug information: experimental