[(2R,3S,4S,5R,6S)-3,4-bis(acetyloxy)-5-acetamido-6-[(triphenyl-$l^{5}-phosphanylidene)amino]oxan-2-yl]methyl acetate

• ChemBase编号: 81922
• 分子式: C32H35N2O8P
• 平均质量: 606.602661
• 单一同位素质量: 606.21310272
• SMILES: N(=P(c1ccccc1)(c1ccccc1)c1ccccc1)[C@@H]1[C@@H]([C@H](OC(=O)C)[C@@H]([C@H](O1)COC(=O)C)OC(=O)C)NC(=O)C
• Canonical SMILES: CC(=O)OC[C@H]1O[C@H](N=P(c2ccccc2)(c2ccccc2)c2ccccc2)[C@@H]([C@@H]([C@@H]1OC(=O)C)OC(=O)C)NC(=O)C
• InChI: InChI=1S/C32H35N2O8P/c1-21(35)33-29-31(41-24(4)38)30(40-23(3)37)28(20-39-22(2)36)42-32(29)34-43(25-14-8-5-9-15-25,26-16-10-6-11-17-26)27-18-12-7-13-19-27/h5-19,28-32H,20H2,1-4H3,(H,33,35)/t28-,29-,30-,31+,32+/m1/s1
• InChIKey: YZEQLYSWZGUCQY-OPUWLFLUSA-N

名称和登记号

名称

• IUPAC标准名: [(2R,3S,4S,5R,6S)-3,4-bis(acetyloxy)-5-acetamido-6-[(triphenyl-$l^{5}-phosphanylidene)amino]oxan-2-yl]methyl acetate
• IUPAC传统名: [(2R,3S,4S,5R,6S)-3,4-bis(acetyloxy)-5-acetamido-6-[(triphenyl-$l^{5}-phosphanylidene)amino]oxan-2-yl]methyl acetate
• 别名: 3-(acetylamino)-5-(acetyloxy)-6-[(acetyloxy)methyl]-2-[(1,1,1-triphenyl-lambda~5~-phosphanylidene)amino]tetrahydro-2H-pyran-4-yl acetate

登记号

• MDL号: MFCD00275355
• PubChem SID: 162069041
• PubChem CID: 71299454

理论计算性质

• Acid pKa: 12.5262575
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.544588
• LogD (pH = 7.4): 3.544597
• Log P: 3.5446
• 摩尔折射率: 156.2375 cm^3
• 极化性: 62.697067 Å^3
• 极化表面积: 129.59 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: false