[(1S,3R,7R)-1-hydroxy-3,7,11-trimethyldodecyl]phosphonic acid

• ChemBase编号: 5527
• 分子式: C15H33O4P
• 平均质量: 308.393881
• 单一同位素质量: 308.21164617
• SMILES: P(=O)(O)(O)[C@H](O)C[C@H](C)CCC[C@H](C)CCCC(C)C
• Canonical SMILES: C[C@H](CCCC(C)C)CCC[C@H](C[C@H](P(=O)(O)O)O)C
• InChI: InChI=1S/C15H33O4P/c1-12(2)7-5-8-13(3)9-6-10-14(4)11-15(16)20(17,18)19/h12-16H,5-11H2,1-4H3,(H2,17,18,19)/t13-,14-,15+/m1/s1
• InChIKey: IJNCEETVCWDDQB-KFWWJZLASA-N

名称和登记号

名称

• IUPAC标准名: [(1S,3R,7R)-1-hydroxy-3,7,11-trimethyldodecyl]phosphonic acid
• IUPAC传统名: (1S,3R,7R)-1-hydroxy-3,7,11-trimethyldodecylphosphonic acid
• 别名: ALPHA-HYDROXYFARNESYLPHOSPHONIC ACID

登记号

• PubChem SID: 160968955; 99444366
• PubChem CID: 46937103

理论计算性质

JChem

• Acid pKa: 1.3001168
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.4978548
• LogD (pH = 7.4): 1.3662266
• Log P: 3.8000712
• 摩尔折射率: 83.1105 cm^3
• 极化性: 33.155327 Å^3
• 极化表面积: 77.76 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 3.35
• LOG S: -3.45
• 溶解度: 1.09e-01 g/l

详细说明

DrugBank - DB07895

Drug information: experimental