[(3R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl (2R)-2-{[(tert-butoxy)carbonyl]amino}-5-[(Z)-2-nitrocarbamimidamido]pentanoate

• ChemBase编号: 200607
• 分子式: C17H31N5O11
• 平均质量: 481.45494
• 单一同位素质量: 481.20200684
• SMILES: [N+](=O)(/N=C(\NCCC[C@@H](NC(=O)OC(C)(C)C)C(=O)OCC1O[C@@H](C(C([C@H]1O)O)O)O)/N)[O-]
• Canonical SMILES: O=C(OC(C)(C)C)N[C@@H](C(=O)OCC1O[C@H](O)C(C([C@H]1O)O)O)CCCN/C(=N\[N+](=O)[O-])/N
• InChI: InChI=1S/C17H31N5O11/c1-17(2,3)33-16(28)20-8(5-4-6-19-15(18)21-22(29)30)13(26)31-7-9-10(23)11(24)12(25)14(27)32-9/h8-12,14,23-25,27H,4-7H2,1-3H3,(H,20,28)(H3,18,19,21)/t8-,9?,10+,11?,12?,14+/m1/s1
• InChIKey: MWYAGJAQGBPZCN-NQCAQJRYSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl (2R)-2-{[(tert-butoxy)carbonyl]amino}-5-[(Z)-2-nitrocarbamimidamido]pentanoate
• IUPAC传统名: [(3R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl (2R)-2-[(tert-butoxycarbonyl)amino]-5-[(Z)-2-nitrocarbamimidamido]pentanoate

登记号

• PubChem SID: 164256517
• PubChem CID: 16399676

理论计算性质

• Acid pKa: 11.288559
• 质子受体: 12
• 质子供体: 7
• LogD (pH = 5.5): -2.2446296
• LogD (pH = 7.4): -2.2446475
• Log P: -2.244591
• 摩尔折射率: 107.7208 cm^3
• 极化性: 42.604992 Å^3
• 极化表面积: 251.01 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds