2-methyl-6-({4-methyl-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)amino]phenyl}amino)oxane-3,4,5-triol

• ChemBase编号: 182459
• 分子式: C19H30N2O8
• 平均质量: 414.4501
• 单一同位素质量: 414.20021593
• SMILES: C1(C(C(C(C(O1)C)O)O)O)Nc1cc(NC2C(C(C(C(O2)C)O)O)O)ccc1C
• Canonical SMILES: OC1C(Nc2ccc(c(c2)NC2OC(C)C(C(C2O)O)O)C)OC(C(C1O)O)C
• InChI: InChI=1S/C19H30N2O8/c1-7-4-5-10(20-18-16(26)14(24)12(22)8(2)28-18)6-11(7)21-19-17(27)15(25)13(23)9(3)29-19/h4-6,8-9,12-27H,1-3H3
• InChIKey: ATFIGSXEZRBADH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-({4-methyl-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)amino]phenyl}amino)oxane-3,4,5-triol
• IUPAC传统名: 2-methyl-6-({4-methyl-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)amino]phenyl}amino)oxane-3,4,5-triol

登记号

• PubChem SID: 164238369
• PubChem CID: 3796348

理论计算性质

• Acid pKa: 12.046937
• 质子受体: 10
• 质子供体: 8
• LogD (pH = 5.5): -1.3018811
• LogD (pH = 7.4): -1.3018906
• Log P: -1.301881
• 摩尔折射率: 103.7236 cm^3
• 极化性: 40.29365 Å^3
• 极化表面积: 163.9 Å^2
• 可自由旋转的化学键: 4
• 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