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

• ChemBase编号: 177376
• 分子式: C25H29NO9
• 平均质量: 487.49906
• 单一同位素质量: 487.18423151
• SMILES: [C@@H]1([C@@H]([C@@H]([C@@H](O[C@H]1C(=O)OC)N(CC#C)[C@H]1c2c(CC1)cccc2)OC(=O)C)OC(=O)C)OC(=O)C
• Canonical SMILES: C#CCN([C@@H]1CCc2c1cccc2)[C@@H]1O[C@@H](C(=O)OC)[C@H]([C@@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C25H29NO9/c1-6-13-26(19-12-11-17-9-7-8-10-18(17)19)24-22(34-16(4)29)20(32-14(2)27)21(33-15(3)28)23(35-24)25(30)31-5/h1,7-10,19-24H,11-13H2,2-5H3/t19-,20+,21+,22-,23+,24-/m1/s1
• InChIKey: CCWDKVIEVCQLFZ-ZIKOEFHUSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,3S,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-{[(1R)-2,3-dihydro-1H-inden-1-yl](prop-2-yn-1-yl)amino}oxane-2-carboxylate
• IUPAC传统名: methyl (2S,3S,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-[(1R)-2,3-dihydro-1H-inden-1-yl(prop-2-yn-1-yl)amino]oxane-2-carboxylate
• 别名: (1R)-2,3-Dihydro-N-2-propyn-1-yl-1H-inden-1-amine Tri-O-acetyl-N-β-D-glucuronide Methyl Ester; Rasagiline Tri-O-acetyl-N-β-D-glucuronide Methyl Ester

登记号

• PubChem SID: 164233286
• PubChem CID: 71751982

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.9020872
• LogD (pH = 7.4): 2.0600955
• Log P: 2.0625327
• 摩尔折射率: 119.5148 cm^3
• 极化性: 48.095387 Å^3
• 极化表面积: 117.67 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane
• 外观: Brown Solid