3-{1-[(tert-butoxy)carbonyl]pyrrolidin-2-yl}-1-[(2R,3R,4S,5S,6S)-3,4,5-tris(acetyloxy)-6-(methoxycarbonyl)oxan-2-yl]-1λ5-pyridin-1-ylium bromide

• ChemBase编号: 174387
• 分子式: C27H37BrN2O11
• 平均质量: 645.49348
• 单一同位素质量: 644.15807201
• SMILES: c1[n+](cc(cc1)C1N(CCC1)C(=O)OC(C)(C)C)[C@@H]1O[C@H]([C@H]([C@@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C)C(=O)OC.[Br-]
• Canonical SMILES: COC(=O)[C@@H]1O[C@@H]([n+]2cccc(c2)C2CCCN2C(=O)OC(C)(C)C)[C@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C.[Br-]
• InChI: InChI=1S/C27H37N2O11.BrH/c1-15(30)36-20-21(37-16(2)31)23(25(33)35-7)39-24(22(20)38-17(3)32)28-12-8-10-18(14-28)19-11-9-13-29(19)26(34)40-27(4,5)6;/h8,10,12,14,19-24H,9,11,13H2,1-7H3;1H/q+1;/p-1/t19?,20-,21-,22+,23-,24+;/m0./s1
• InChIKey: XHAVQAUUAMCEPQ-RSNYGDGKSA-M

名称和登记号

名称

• IUPAC标准名: 3-{1-[(tert-butoxy)carbonyl]pyrrolidin-2-yl}-1-[(2R,3R,4S,5S,6S)-3,4,5-tris(acetyloxy)-6-(methoxycarbonyl)oxan-2-yl]-1λ^5-pyridin-1-ylium bromide
• IUPAC传统名: 3-[1-(tert-butoxycarbonyl)pyrrolidin-2-yl]-1-[(2R,3R,4S,5S,6S)-3,4,5-tris(acetyloxy)-6-(methoxycarbonyl)oxan-2-yl]-1λ^5-pyridin-1-ylium bromide
• 别名: Methyl 2,3,4-Tri-O-acetyl-1-(N'-Boc-nornicotinium)-β-D-glucuronate Bromide

登记号

• PubChem SID: 164230297
• PubChem CID: 71750627

理论计算性质

• Acid pKa: 18.285645
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.505106
• LogD (pH = 7.4): -2.505106
• Log P: -2.505106
• 摩尔折射率: 135.2639 cm^3
• 极化性: 54.613598 Å^3
• 极化表面积: 147.85 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Chloroform; DMSO; Methanol; Water
• 外观: Off-White Solid