methyl (2S,3S,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-{[12-chloro-9-(2-fluorophenyl)-2,4,8-triazatricyclo[8.4.0.02,6]tetradeca-1(10),3,5,8,11,13-hexaen-3-yl]methoxy}oxane-2-carboxylate

• ChemBase编号: 170930
• 分子式: C31H29ClFN3O10
• 平均质量: 658.0274632
• 单一同位素质量: 657.15255004
• SMILES: c1(c(cccc1)F)C1=NCc2n(c3c1cc(cc3)Cl)c(nc2)CO[C@@H]1O[C@H]([C@H]([C@@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C)C(=O)OC
• Canonical SMILES: COC(=O)[C@@H]1O[C@@H](OCc2ncc3n2c2ccc(cc2C(=NC3)c2ccccc2F)Cl)[C@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C31H29ClFN3O10/c1-15(37)43-26-27(44-16(2)38)29(45-17(3)39)31(46-28(26)30(40)41-4)42-14-24-34-12-19-13-35-25(20-7-5-6-8-22(20)33)21-11-18(32)9-10-23(21)36(19)24/h5-12,26-29,31H,13-14H2,1-4H3/t26-,27-,28-,29+,31+/m0/s1
• InChIKey: YNHQYVBQBUYLNY-WCDZDMCASA-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-{[12-chloro-9-(2-fluorophenyl)-2,4,8-triazatricyclo[8.4.0.0^2,^6]tetradeca-1(10),3,5,8,11,13-hexaen-3-yl]methoxy}oxane-2-carboxylate
• IUPAC传统名: methyl (2S,3S,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-{[12-chloro-9-(2-fluorophenyl)-2,4,8-triazatricyclo[8.4.0.0^2,^6]tetradeca-1(10),3,5,8,11,13-hexaen-3-yl]methoxy}oxane-2-carboxylate
• 别名: [8-Chloro-6-(2-fluorophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepin-1-yl]methyl- β-D-glucopyranosiduronic Acid Triacetate Methyl Ester; 1'-Hydroxy Midazolam-β-D-glucuronide Triacetate Methyl Ester

登记号

• PubChem SID: 164226840
• PubChem CID: 71749192

理论计算性质

• Log P: 2.0908
• 摩尔折射率: 165.6362 cm^3
• 极化性: 61.94992 Å^3
• 极化表面积: 153.84 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: false
• 质子受体: 8
• 质子供体: 0
• LogD (pH = 5.5): 1.9803594
• LogD (pH = 7.4): 2.0892103

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane; Ethyl Acetate; Methanol
• 外观: Off-White Solid

安全信息

• 保存条件: Refrigerator, under inert atmosphere

详细说明

Toronto Research Chemicals - H948440

The major metabolite of Midazolam (M343000).