oxalic acid methyl (3R,4S)-3-methyl-4-[N-phenyl(3,3,3-2H3)propanamido]-1-(2-phenylethyl)piperidine-4-carboxylate

• ChemBase编号: 172364
• 分子式: C27H34N2O7
• 平均质量: 498.56806
• 单一同位素质量: 498.23660144
• SMILES: C1C[C@@]([C@@H](CN1CCc1ccccc1)C)(N(c1ccccc1)C(=O)CC)C(=O)OC.C(=O)(O)C(=O)O
• Canonical SMILES: OC(=O)C(=O)O.CCC(=O)N([C@]1(CCN(C[C@H]1C)CCc1ccccc1)C(=O)OC)c1ccccc1
• InChI: InChI=1S/C25H32N2O3.C2H2O4/c1-4-23(28)27(22-13-9-6-10-14-22)25(24(29)30-3)16-18-26(19-20(25)2)17-15-21-11-7-5-8-12-21;3-1(4)2(5)6/h5-14,20H,4,15-19H2,1-3H3;(H,3,4)(H,5,6)/t20-,25+;/m1./s1
• InChIKey: CBKLICUQYUTWQL-NLEDUAFPSA-N

名称和登记号

名称

• IUPAC标准名: oxalic acid methyl (3R,4S)-3-methyl-4-[N-phenyl(3,3,3-^2H₃)propanamido]-1-(2-phenylethyl)piperidine-4-carboxylate
• IUPAC传统名: oxalic acid methyl (3R,4S)-3-methyl-4-[N-phenyl(3,3,3-^2H₃)propanamido]-1-(2-phenylethyl)piperidine-4-carboxylate
• 别名: (3R,4S)-rel-(-)-3-Methyl-4-[(1-oxopropyl)phenylamino]-1-(2-phenylethyl)-4-piperidinecarboxylic Acid-d3 Ethanedioate; (-)-cis-3-Methyl-1-phenethyl-4 -(N-phenyl-propionamido)isonipecotic Acid-d3 Methyl Ester Oxalate; R 34995-d3; Lofentanil-d3 Oxalate

登记号

• CAS号: 1346599-64-1
• PubChem SID: 164228274
• PubChem CID: 71749828

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3782328
• LogD (pH = 7.4): 3.1458476
• Log P: 4.146847
• 摩尔折射率: 118.7924 cm^3
• 极化性: 46.549976 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Chloroform; Methanol
• 外观: White Solid
• 熔点: 98-100°C

安全信息

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

详细说明

Toronto Research Chemicals - L469372

Labelled Lofentanil Oxalate (L469370). Analgesic (narcotic).Controlled Substance.

参考文献

• Stahl, K.D., et al.: Eur. J. Pharmacol., 46, 199 (1977)
• Janssen, P., et al.: Life Sci., 31, 457 (1977)