N-[(2R,3R,4R,5S,6R)-2-[(3-amino-2-hydroxypropyl)sulfanyl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide hydrochloride

• ChemBase编号: 186773
• 分子式: C11H23ClN2O6S
• 平均质量: 346.82812
• 单一同位素质量: 346.09653515
• SMILES: [C@H]1([C@H]([C@@H]([C@H](O[C@@H]1SCC(O)CN)CO)O)O)NC(=O)C.Cl
• Canonical SMILES: NCC(CS[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O)O.Cl
• InChI: InChI=1S/C11H22N2O6S.ClH/c1-5(15)13-8-10(18)9(17)7(3-14)19-11(8)20-4-6(16)2-12;/h6-11,14,16-18H,2-4,12H2,1H3,(H,13,15);1H/t6?,7-,8-,9-,10-,11-;/m1./s1
• InChIKey: FMORAAFSEYSLAT-VYHMWRIMSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R,4R,5S,6R)-2-[(3-amino-2-hydroxypropyl)sulfanyl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide hydrochloride
• IUPAC传统名: N-[(2R,3R,4R,5S,6R)-2-[(3-amino-2-hydroxypropyl)sulfanyl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide hydrochloride

登记号

• PubChem SID: 164242683
• PubChem CID: 52993485

理论计算性质

• Acid pKa: 12.592217
• 质子受体: 7
• 质子供体: 6
• LogD (pH = 5.5): -6.5480986
• LogD (pH = 7.4): -5.666987
• Log P: -3.5534608
• 摩尔折射率: 72.0116 cm^3
• 极化性: 29.426006 Å^3
• 极化表面积: 145.27 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

分子性质

产品相关信息

• 成盐信息: HCl
• 分类: Rare Derivatives of Natural Compounds