methyl (2R,3R,4R,5S,6R)-3,4,5-tris(acetyloxy)-6-[(7-chloro-1-methyl-2-oxo-5-phenyl-2,3-dihydro-1H-1,4-benzodiazepin-3-yl)oxy]oxane-2-carboxylate

• ChemBase编号: 178132
• 分子式: C29H29ClN2O11
• 平均质量: 617.00036
• 单一同位素质量: 616.14598744
• SMILES: c1ccccc1C1=NC(C(=O)N(c2c1cc(cc2)Cl)C)O[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](OC2N=C(c3ccccc3)c3c(N(C2=O)C)ccc(c3)Cl)[C@@H]([C@@H]([C@H]1OC(=O)C)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C29H29ClN2O11/c1-14(33)39-22-23(40-15(2)34)25(41-16(3)35)29(42-24(22)28(37)38-5)43-26-27(36)32(4)20-12-11-18(30)13-19(20)21(31-26)17-9-7-6-8-10-17/h6-13,22-26,29H,1-5H3/t22-,23-,24-,25+,26?,29-/m1/s1
• InChIKey: ZAADSIOQVRYIEN-BSHOTMOPSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2R,3R,4R,5S,6R)-3,4,5-tris(acetyloxy)-6-[(7-chloro-1-methyl-2-oxo-5-phenyl-2,3-dihydro-1H-1,4-benzodiazepin-3-yl)oxy]oxane-2-carboxylate
• IUPAC传统名: methyl (2R,3R,4R,5S,6R)-3,4,5-tris(acetyloxy)-6-[(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)oxy]oxane-2-carboxylate
• 别名: Temazepam 2,3,4-Triacetate-β-D-glucopyranuronic Acid Methyl Ester

登记号

• PubChem SID: 164234042
• PubChem CID: 71752349

理论计算性质

• 质子受体: 8
• 质子供体: 0
• LogD (pH = 5.5): 2.806056
• LogD (pH = 7.4): 2.806056
• Log P: 2.806056
• 摩尔折射率: 145.5146 cm^3
• 极化性: 58.252117 Å^3
• 极化表面积: 156.33 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

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 - T017220

Used in the synthesis of a Diazepam metabolite.

参考文献

• Sarteschi, P., et al.: Arzneim.-Forsch., 22, 93 (1972)
• Schwandt, H.J., et al.: Xenobiotica, 4, 733 (1972)
• Curry, S.H., et al.: Br. J. Pharmacol., 57, 427 (1972)
• Heel, R.C., et al.: Drugs, 21, 321 (1972)