methyl (2R)-4-(methylsulfanyl)-2-{[(1R,3S,4R,5S)-1,3,4,5-tetrakis(acetyloxy)cyclohexyl]formamido}butanoate

• ChemBase编号: 184879
• 分子式: C21H31NO11S
• 平均质量: 505.53594
• 单一同位素质量: 505.16178182
• SMILES: [C@]1(C(=O)N[C@@H](C(=O)OC)CCSC)(C[C@@H]([C@H]([C@H](C1)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
• Canonical SMILES: CSCC[C@H](C(=O)OC)NC(=O)[C@]1(OC(=O)C)C[C@H](OC(=O)C)[C@H]([C@H](C1)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C21H31NO11S/c1-11(23)30-16-9-21(33-14(4)26,10-17(31-12(2)24)18(16)32-13(3)25)20(28)22-15(7-8-34-6)19(27)29-5/h15-18H,7-10H2,1-6H3,(H,22,28)/t15-,16+,17+,18-,21+/m1/s1
• InChIKey: WMVNBHGOGIKWIW-GFZGVUQPSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2R)-4-(methylsulfanyl)-2-{[(1R,3S,4R,5S)-1,3,4,5-tetrakis(acetyloxy)cyclohexyl]formamido}butanoate
• IUPAC传统名: methyl (2R)-4-(methylsulfanyl)-2-{[(1R,3S,4R,5S)-1,3,4,5-tetrakis(acetyloxy)cyclohexyl]formamido}butanoate

登记号

• PubChem SID: 164240789
• PubChem CID: 16396112

理论计算性质

• Acid pKa: 11.763131
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.66998494
• LogD (pH = 7.4): -0.67000145
• Log P: -0.66998476
• 摩尔折射率: 115.4664 cm^3
• 极化性: 47.106544 Å^3
• 极化表面积: 160.6 Å^2
• 可自由旋转的化学键: 15
• 里宾斯基五规则: false

分子性质

产品相关信息

• 简要说明: *-L-isomers
• 分类: Rare Derivatives of Natural Compounds