(2S,3S,4S,5R,6R)-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}-3,4,5-trihydroxyoxane-2-carboxylic acid

• ChemBase编号: 170928
• 分子式: C24H21ClFN3O7
• 平均质量: 517.8908432
• 单一同位素质量: 517.10520593
• SMILES: c1(c(cccc1)F)C1=NCc2n(c3c1cc(cc3)Cl)c(nc2)CO[C@@H]1O[C@H]([C@@H](O)[C@H](O)[C@@H]1O)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1O[C@@H](OCc2ncc3n2c2ccc(cc2C(=NC3)c2ccccc2F)Cl)[C@H]([C@H]([C@@H]1O)O)O
• InChI: InChI=1S/C24H21ClFN3O7/c25-11-5-6-16-14(7-11)18(13-3-1-2-4-15(13)26)28-9-12-8-27-17(29(12)16)10-35-24-21(32)19(30)20(31)22(36-24)23(33)34/h1-8,19-22,24,30-32H,9-10H2,(H,33,34)/t19-,20-,21+,22-,24+/m0/s1
• InChIKey: ICIUMXQTLQXWGL-QMDPOKHVSA-N

名称和登记号

名称

• IUPAC标准名: (2S,3S,4S,5R,6R)-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}-3,4,5-trihydroxyoxane-2-carboxylic acid
• IUPAC传统名: (2S,3S,4S,5R,6R)-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}-3,4,5-trihydroxyoxane-2-carboxylic acid
• 别名: [8-Chloro-6-(2-fluorophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepin-1-yl]methyl- β-D-glucopyranosiduronic Acid; 1'-Hydroxy Midazolam-β-D-glucuronide

登记号

• CAS号: 81256-81-7
• PubChem SID: 164226838
• PubChem CID: 133640

理论计算性质

• Acid pKa: 2.9294164
• 质子受体: 9
• 质子供体: 4
• LogD (pH = 5.5): -1.3319468
• LogD (pH = 7.4): -2.7043245
• Log P: -0.8258784
• 摩尔折射率: 133.4126 cm^3
• 极化性: 48.320084 Å^3
• 极化表面积: 146.63 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: DMSO; Methanol
• 外观: White to Off-White Solid
• 熔点: 207-210°C

安全信息

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

详细说明

Toronto Research Chemicals - H948430

The major metabolite of Midazolam (M343000).