[(3S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl 2-{[(tert-butoxy)carbonyl]amino}acetate

• ChemBase编号: 210830
• 分子式: C14H25NO9
• 平均质量: 351.3496
• 单一同位素质量: 351.15293139
• SMILES: C1(C([C@@H](C(O[C@@H]1OC)COC(=O)CNC(=O)OC(C)(C)C)O)O)O
• Canonical SMILES: CO[C@H]1OC(COC(=O)CNC(=O)OC(C)(C)C)[C@H](C(C1O)O)O
• InChI: InChI=1S/C14H25NO9/c1-14(2,3)24-13(20)15-5-8(16)22-6-7-9(17)10(18)11(19)12(21-4)23-7/h7,9-12,17-19H,5-6H2,1-4H3,(H,15,20)/t7?,9-,10?,11?,12+/m1/s1
• InChIKey: NWZJNQQHMPANAH-MEEACQGKSA-N

名称和登记号

名称

• IUPAC标准名: [(3S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl 2-{[(tert-butoxy)carbonyl]amino}acetate
• IUPAC传统名: [(3S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl 2-[(tert-butoxycarbonyl)amino]acetate

登记号

• PubChem SID: 164266740
• PubChem CID: 16403510

理论计算性质

• Acid pKa: 12.170217
• 质子受体: 7
• 质子供体: 4
• LogD (pH = 5.5): -1.2803198
• LogD (pH = 7.4): -1.2803271
• Log P: -1.2803198
• 摩尔折射率: 78.0588 cm^3
• 极化性: 32.024033 Å^3
• 极化表面积: 143.78 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds