(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-[2-(4-{3-[2-(trifluoromethyl)-10H-phenothiazin-10-yl]propyl}piperazin-1-yl)ethoxy]oxane-2-carboxylic acid

• ChemBase编号: 169285
• 分子式: C28H34F3N3O7S
• 平均质量: 613.6456696
• 单一同位素质量: 613.2069561
• SMILES: O([C@H]1O[C@@H]([C@H](O)[C@@H](O)[C@H]1O)C(=O)O)CCN1CCN(CCCN2c3ccccc3Sc3c2cc(cc3)C(F)(F)F)CC1
• Canonical SMILES: OC(=O)[C@H]1O[C@H](OCCN2CCN(CC2)CCCN2c3ccccc3Sc3c2cc(cc3)C(F)(F)F)[C@@H]([C@@H]([C@H]1O)O)O
• InChI: InChI=1S/C28H34F3N3O7S/c29-28(30,31)17-6-7-21-19(16-17)34(18-4-1-2-5-20(18)42-21)9-3-8-32-10-12-33(13-11-32)14-15-40-27-24(37)22(35)23(36)25(41-27)26(38)39/h1-2,4-7,16,22-25,27,35-37H,3,8-15H2,(H,38,39)/t22-,23-,24+,25-,27+/m1/s1
• InChIKey: FPAXYGQWHAIDFV-NUPXYHBHSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-[2-(4-{3-[2-(trifluoromethyl)-10H-phenothiazin-10-yl]propyl}piperazin-1-yl)ethoxy]oxane-2-carboxylic acid
• IUPAC传统名: (2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-[2-(4-{3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl}piperazin-1-yl)ethoxy]oxane-2-carboxylic acid
• 别名: 2-[4-[3-[2-(Trifluoromethyl)-10H-phenothiazin-10-yl]propyl]-1-piperazinyl]ethyl β-D-Glucopyranosiduronic Acid; Fluphenazine β-D-Glucuronide

登记号

• CAS号: 133310-09-5
• PubChem SID: 162263417
• PubChem CID: 71316895

理论计算性质

• Acid pKa: 2.3690376
• 质子受体: 10
• 质子供体: 4
• LogD (pH = 5.5): -0.21563467
• LogD (pH = 7.4): -0.29765582
• Log P: -0.21707767
• 摩尔折射率: 149.5483 cm^3
• 极化性: 57.54708 Å^3
• 极化表面积: 126.17 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

详细说明

Toronto Research Chemicals - F598410

A metabolite of Fluphenazine.

参考文献

• Jackson, C.J.C., et al.: Xenobiotica, 21, 383 (1991)
• Jackson, C.J.C., et al.: Drug Metab. Dispos., 19, 188 (1991)