(1S,2S,3R,4S,5S,6S)-2,3,5,6-tetrahydroxy-4-(pyridine-3-carbonyloxy)cyclohexyl pyridine-3-carboxylate hydrochloride

• ChemBase编号: 182396
• 分子式: C18H19ClN2O8
• 平均质量: 426.80506
• 单一同位素质量: 426.08299326
• SMILES: [C@@H]1([C@H]([C@H]([C@@H]([C@H]([C@@H]1O)O)OC(=O)c1cnccc1)O)O)OC(=O)c1cnccc1.Cl
• Canonical SMILES: O[C@@H]1[C@H](O)[C@H](OC(=O)c2cccnc2)[C@H]([C@@H]([C@H]1OC(=O)c1cccnc1)O)O.Cl
• InChI: InChI=1S/C18H18N2O8.ClH/c21-11-13(23)16(28-18(26)10-4-2-6-20-8-10)14(24)12(22)15(11)27-17(25)9-3-1-5-19-7-9;/h1-8,11-16,21-24H;1H/t11-,12-,13-,14+,15+,16+;/m0./s1
• InChIKey: HDPDHOAOVIZTTL-FWGWNDKJSA-N

名称和登记号

名称

• IUPAC标准名: (1S,2S,3R,4S,5S,6S)-2,3,5,6-tetrahydroxy-4-(pyridine-3-carbonyloxy)cyclohexyl pyridine-3-carboxylate hydrochloride
• IUPAC传统名: (1S,2S,3R,4S,5S,6S)-2,3,5,6-tetrahydroxy-4-(pyridine-3-carbonyloxy)cyclohexyl pyridine-3-carboxylate hydrochloride

登记号

• PubChem SID: 164238306
• PubChem CID: 52993244

理论计算性质

• Acid pKa: 12.4254875
• 质子受体: 8
• 质子供体: 4
• LogD (pH = 5.5): -1.2310122
• LogD (pH = 7.4): -1.2268126
• Log P: -1.2267548
• 摩尔折射率: 91.1052 cm^3
• 极化性: 36.30297 Å^3
• 极化表面积: 159.3 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

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