3,5-diethyl 4-(2-bromophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

• ChemBase编号: 163014
• 分子式: C19H22BrNO4
• 平均质量: 408.28628
• 单一同位素质量: 407.07322019
• SMILES: N1C(=C(C(C(=C1C)C(=O)OCC)c1ccccc1Br)C(=O)OCC)C
• Canonical SMILES: CCOC(=O)C1=C(C)NC(=C(C1c1ccccc1Br)C(=O)OCC)C
• InChI: InChI=1S/C19H22BrNO4/c1-5-24-18(22)15-11(3)21-12(4)16(19(23)25-6-2)17(15)13-9-7-8-10-14(13)20/h7-10,17,21H,5-6H2,1-4H3
• InChIKey: HHVXLILNSZSXPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-diethyl 4-(2-bromophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
• IUPAC传统名: 3,5-diethyl 4-(2-bromophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
• 别名: 4-(2-Bromophenyl)-2,6-dimethyl-3,5-pyridinedicarboxylic Acid 3,5-Diethyl Ester; 4-(2-Bromophenyl)-2,6-dimethyl-3,5-pyridinedicarboxylic Acid Diethyl Ester

登记号

• CAS号: 861927-02-8
• PubChem SID: 162257149
• PubChem CID: 4204578

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1017246
• LogD (pH = 7.4): 3.353505
• Log P: 3.3578787
• 摩尔折射率: 101.96 cm^3
• 极化性: 38.510834 Å^3
• 极化表面积: 64.63 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - B686495

trans Lacidipine intermediate.

参考文献

• Nasr-Esfahani, M., et al.: Bioorg. Med. Chem., 14, 2720 (2006)
• Moghadam, M., et al.: Bioorg. Med. Chem. Lett., 16, 2026 (2006)