ethyl (2R,4S)-4-methylpiperidine-2-carboxylate

• ChemBase编号: 168647
• 分子式: C9H17NO2
• 平均质量: 171.23678
• 单一同位素质量: 171.12592879
• SMILES: C1CN[C@H](C[C@H]1C)C(=O)OCC
• Canonical SMILES: CCOC(=O)[C@@H]1NCC[C@@H](C1)C
• InChI: InChI=1S/C9H17NO2/c1-3-12-9(11)8-6-7(2)4-5-10-8/h7-8,10H,3-6H2,1-2H3/t7-,8+/m0/s1
• InChIKey: GHBNOCBWSUHAAA-JGVFFNPUSA-N

名称和登记号

名称

• IUPAC标准名: ethyl (2R,4S)-4-methylpiperidine-2-carboxylate
• IUPAC传统名: ethyl (2R,4S)-4-methylpiperidine-2-carboxylate
• 别名: (2S,4S)-4-Methyl-2-piperidinecarboxylic Acid Ethyl Ester; (2S-trans)-4-Methyl-2-piperidinecarboxylic Acid Ethyl Ester; Ethyl (2S,4S)-4-Methylpipecolate; (2R,4S)-4-Methyl-2-piperidinecarboxylic Acid Ethyl Ester; (2R-cis)-4-Methyl-2-piperidinecarboxylic Acid Ethyl Ester; Ethyl (2R,4S)-4-Methylpipecolate

登记号

• CAS号: 79199-61-4; 78306-52-2
• PubChem SID: 162262779
• PubChem CID: 15697774

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.06436407
• LogD (pH = 7.4): 1.0813448
• Log P: 1.1371484
• 摩尔折射率: 46.7316 cm^3
• 极化性: 18.871552 Å^3
• 极化表面积: 38.33 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - E924635

Ethyl (2R,4S)-4-Methylpipecolate is an intermediate in the preparation of Argatroban (A769000).

Toronto Research Chemicals - E924645

Ethyl (2S,4S)-4-Methylpipecolate is an intermediate in the preparation of Argatroban (A769000).

参考文献

• Hilpert, K. et al.: J. Med. Chem., 37, 3889 (1994)
• Kim, K. et al.: Med. Chem. Res., 6, 377 (1994)
• Hilpert, K. et al.: J. Med. Chem., 37, 3889 (1994)
• Kim, K. et al.: Med. Chem. Res., 6, 377 (1994)