sodium (2S,3S,4S,5R,6R)-6-{[(1R)-2,3-dihydro-1H-inden-1-yl](prop-2-yn-1-yl)amino}-3,4,5-trihydroxyoxane-2-carboxylate

• ChemBase编号: 177381
• 分子式: C18H20NNaO6
• 平均质量: 369.34427
• 单一同位素质量: 369.11883165
• SMILES: [C@@H]1([C@@H]([C@@H]([C@@H](O[C@H]1C(=O)[O-])N(CC#C)[C@H]1c2c(CC1)cccc2)O)O)O.[Na+]
• Canonical SMILES: C#CCN([C@@H]1CCc2c1cccc2)[C@@H]1O[C@@H](C(=O)[O-])[C@H]([C@@H]([C@@H]1O)O)O.[Na+]
• InChI: InChI=1S/C18H21NO6.Na/c1-2-9-19(12-8-7-10-5-3-4-6-11(10)12)17-15(22)13(20)14(21)16(25-17)18(23)24;/h1,3-6,12-17,20-22H,7-9H2,(H,23,24);/q;+1/p-1/t12-,13+,14+,15-,16+,17-;/m1./s1
• InChIKey: MJZUZFCYTAWQNO-FYNQUVQUSA-M

名称和登记号

名称

• IUPAC标准名: sodium (2S,3S,4S,5R,6R)-6-{[(1R)-2,3-dihydro-1H-inden-1-yl](prop-2-yn-1-yl)amino}-3,4,5-trihydroxyoxane-2-carboxylate
• IUPAC传统名: sodium (2S,3S,4S,5R,6R)-6-[(1R)-2,3-dihydro-1H-inden-1-yl(prop-2-yn-1-yl)amino]-3,4,5-trihydroxyoxane-2-carboxylate
• 别名: (1R)-2,3-Dihydro-N-2-propyn-1-yl-1H-inden-1-amine N-β-D-Glucuronide Sodium Salt; Rasagiline N-β-D-Glucuronide Sodium Salt, 90%

登记号

• PubChem SID: 164233291
• PubChem CID: 71751987

理论计算性质

• Acid pKa: 3.3530424
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -1.7418965
• LogD (pH = 7.4): -2.66988
• Log P: -1.6850089
• 摩尔折射率: 98.1283 cm^3
• 极化性: 34.351147 Å^3
• 极化表面积: 113.29 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Methanol
• 外观: Off-White to Pale Yellow Solid
• 熔点: 156-158°C (dec.)

安全信息

• 保存条件: Hygroscopic, -20°C Freezer, Under Inert Atmosphere

详细说明

Toronto Research Chemicals - R126010

A metabolite of Rasagiline.