bis(1R,2S,5R)-5-methyl-2-(propan-2-yl)cyclohexyl [(2S)-2-hydroxy-3-(morpholin-4-yl)propyl]phosphonate

• ChemBase编号: 280785
• 分子式: C27H52NO5P
• 平均质量: 501.679241
• 单一同位素质量: 501.3583104
• SMILES: P(=O)(O[C@H]1[C@@H](CC[C@H](C1)C)C(C)C)(O[C@H]1[C@@H](CC[C@H](C1)C)C(C)C)C[C@H](CN1CCOCC1)O
• Canonical SMILES: O[C@H](CP(=O)(O[C@@H]1C[C@H](C)CC[C@H]1C(C)C)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C)CN1CCOCC1
• InChI: InChI=1S/C27H52NO5P/c1-19(2)24-9-7-21(5)15-26(24)32-34(30,18-23(29)17-28-11-13-31-14-12-28)33-27-16-22(6)8-10-25(27)20(3)4/h19-27,29H,7-18H2,1-6H3/t21-,22-,23+,24+,25+,26-,27-/m1/s1
• InChIKey: PDUVASMJZRPEOU-DXJNZMDBSA-N

名称和登记号

名称

• IUPAC标准名: bis(1R,2S,5R)-5-methyl-2-(propan-2-yl)cyclohexyl [(2S)-2-hydroxy-3-(morpholin-4-yl)propyl]phosphonate
• IUPAC传统名: bis(1R,2S,5R)-2-isopropyl-5-methylcyclohexyl (2S)-2-hydroxy-3-(morpholin-4-yl)propylphosphonate
• 别名: bis[(1R,2S,5R)-2-isopropyl-5-methylcyclohexyl] [(2S)-2-hydroxy-3-morpholin-4-ylpropyl]phosphonate

登记号

• MDL号: MFCD09863808
• PubChem SID: 180666316
• PubChem CID: 43810859

理论计算性质

• Acid pKa: 14.615357
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.7654748
• LogD (pH = 7.4): 5.0347433
• Log P: 5.1456923
• 摩尔折射率: 137.6905 cm^3
• 极化性: 55.776657 Å^3
• 极化表面积: 68.23 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

分子性质

理化性质

• 疏水性(logP): 6.561

产品相关信息

• 纯度: 95%