hexyl({[(1R,2S,5R)-5-methyl-2-(propan-2-yl)cyclohexyl]oxy})phosphinic acid

• ChemBase编号: 5826
• 分子式: C16H33O3P
• 平均质量: 304.405181
• 单一同位素质量: 304.21673155
• SMILES: C(CCCCC)[P@@](=O)(O[C@@H]1C[C@@H](CC[C@H]1C(C)C)C)O
• Canonical SMILES: CCCCCC[P@@](=O)(O[C@@H]1C[C@H](C)CC[C@H]1C(C)C)O
• InChI: InChI=1S/C16H33O3P/c1-5-6-7-8-11-20(17,18)19-16-12-14(4)9-10-15(16)13(2)3/h13-16H,5-12H2,1-4H3,(H,17,18)/t14-,15+,16-/m1/s1
• InChIKey: WAVIZOVSJOXCKT-OWCLPIDISA-N

名称和登记号

名称

• IUPAC标准名: hexyl({[(1R,2S,5R)-5-methyl-2-(propan-2-yl)cyclohexyl]oxy})phosphinic acid
• IUPAC传统名: hexyl[(1R,2S,5R)-2-isopropyl-5-methylcyclohexyl]oxyphosphinic acid
• 别名: (1R)-MENTHYL HEXYL PHOSPHONATE GROUP

登记号

• PubChem SID: 99444671; 160969253
• PubChem CID: 446980

理论计算性质

JChem

• Acid pKa: 1.9272195
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.3009334
• LogD (pH = 7.4): 2.2784698
• Log P: 4.5839977
• 摩尔折射率: 84.0437 cm^3
• 极化性: 33.879745 Å^3
• 极化表面积: 46.53 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 4.34
• LOG S: -3.9
• 溶解度: 3.84e-02 g/l

详细说明

DrugBank - DB08200

Drug information: experimental