(2R)-3,3-dimethylbutan-2-yl methylphosphinate

• ChemBase编号: 5455
• 分子式: C7H17O2P
• 平均质量: 164.182441
• 单一同位素质量: 164.09661641
• SMILES: CC(C)(C)[C@@H](C)OP(=O)C
• Canonical SMILES: CP(=O)O[C@@H](C(C)(C)C)C
• InChI: InChI=1S/C7H17O2P/c1-6(7(2,3)4)9-10(5)8/h6,10H,1-5H3/t6-/m1/s1
• InChIKey: QZUGWOMGKDLYKO-ZCFIWIBFSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-3,3-dimethylbutan-2-yl methylphosphinate
• IUPAC传统名: (2R)-3,3-dimethylbutan-2-yl methylphosphinate
• 别名: (1R)-1,2,2-TRIMETHYLPROPYL (R)-METHYLPHOSPHINATE; (1R)-1,2,2-TRIMETHYLPROPYL (S)-METHYLPHOSPHINATE

登记号

• PubChem SID: 160968883; 99444292; 99444293
• PubChem CID: 52947808; 46937095; 46937096

理论计算性质

JChem

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 1.6735
• LogD (pH = 7.4): 1.6735
• Log P: 1.6735
• 摩尔折射率: 42.9966 cm^3
• 极化性: 17.603983 Å^3
• 极化表面积: 26.3 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 1.42
• LOG S: -1.94
• 溶解度: 1.87e+00 g/l

详细说明

DrugBank - DB07821

Drug information: experimental

DrugBank - DB07822

Drug information: experimental