1-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]cyclopropane-1-carboxylic acid

• ChemBase编号: 2562
• 分子式: C12H17N2O7P
• 平均质量: 332.246341
• 单一同位素质量: 332.07733752
• SMILES: Cc1ncc(COP(=O)(O)O)c(CNC2(CC2)C(=O)O)c1O
• Canonical SMILES: OC(=O)C1(CC1)NCc1c(cnc(c1O)C)COP(=O)(O)O
• InChI: InChI=1S/C12H17N2O7P/c1-7-10(15)9(5-14-12(2-3-12)11(16)17)8(4-13-7)6-21-22(18,19)20/h4,14-15H,2-3,5-6H2,1H3,(H,16,17)(H2,18,19,20)
• InChIKey: ZMHRUAWWUAOOQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]cyclopropane-1-carboxylic acid
• IUPAC传统名: 1-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]cyclopropane-1-carboxylic acid
• 别名: N-Pyridoxyl-1-Amino-Cyclopropanecarboxylic Acid-5-Monophosphate

登记号

• PubChem SID: 160966012; 46507390
• PubChem CID: 4324

理论计算性质

JChem

• Acid pKa: 0.97243804
• 质子受体: 8
• 质子供体: 5
• LogD (pH = 5.5): -5.3495846
• LogD (pH = 7.4): -6.08914
• Log P: -4.171063
• 摩尔折射率: 74.7459 cm^3
• 极化性: 29.329346 Å^3
• 极化表面积: 149.21 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: -1.95
• LOG S: -2.2
• 溶解度: 2.09e+00 g/l

详细说明

DrugBank - DB02849

Drug information: experimental