(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-{[(1r,3R,5S,7r)-3,5-bis(2H3)methyladamantan-1-yl]amino}oxane-2-carboxylic acid

• ChemBase编号: 172630
• 分子式: C18H29NO6
• 平均质量: 355.42596
• 单一同位素质量: 355.19948765
• SMILES: [C@]12(C[C@H]3C[C@@](C1)(C[C@@](C2)(C3)N[C@@H]1O[C@H]([C@H]([C@@H]([C@@H]1O)O)O)C(=O)O)C)C
• Canonical SMILES: OC(=O)[C@@H]1O[C@@H](N[C@]23C[C@H]4C[C@@](C3)(C[C@@](C2)(C4)C)C)[C@H]([C@H]([C@@H]1O)O)O
• InChI: InChI=1S/C18H29NO6/c1-16-3-9-4-17(2,6-16)8-18(5-9,7-16)19-14-12(22)10(20)11(21)13(25-14)15(23)24/h9-14,19-22H,3-8H2,1-2H3,(H,23,24)/t9-,10-,11-,12+,13-,14+,16+,17-,18-/m0/s1
• InChIKey: HYFLKMZNQYTCMY-ILGSKIEFSA-N

名称和登记号

名称

• IUPAC标准名: (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-{[(1r,3R,5S,7r)-3,5-bis(^2H₃)methyladamantan-1-yl]amino}oxane-2-carboxylic acid
• IUPAC传统名: (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-{[(1r,3R,5S,7r)-3,5-bis(^2H₃)methyladamantan-1-yl]amino}oxane-2-carboxylic acid
• 别名: 3,5-(Dimethyl-d6)tricyclo[3.3.1.13,7]decan-1-amine β-D-Glucuronide; Memantine-d6 N-β-D-Glucuronide

登记号

• PubChem SID: 164228540
• PubChem CID: 71749948

理论计算性质

• Acid pKa: 3.5729065
• 质子受体: 7
• 质子供体: 5
• LogD (pH = 5.5): -2.0700064
• LogD (pH = 7.4): -2.0840688
• Log P: -2.06763
• 摩尔折射率: 86.7899 cm^3
• 极化性: 35.660942 Å^3
• 极化表面积: 119.25 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO; Water
• 外观: White Solid
• 熔点: 130-136°C

安全信息

• 保存条件: Refrigerator

详细说明

Toronto Research Chemicals - M218007

A labelled glucuronide metabolite of Memantine (M218000).