3,5-diethyl 2-{[bis(2H3)methylamino]methyl}-4-{2-[(1E)-3-(tert-butoxy)-3-oxoprop-1-en-1-yl]phenyl}-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate

• ChemBase编号: 178129
• 分子式: C28H38N2O6
• 平均质量: 498.61112
• 单一同位素质量: 498.27298695
• SMILES: C1(=C(NC(=C(C1c1ccccc1/C=C/C(=O)OC(C)(C)C)C(=O)OCC)CN(C)C)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)C1=C(C)NC(=C(C1c1ccccc1/C=C/C(=O)OC(C)(C)C)C(=O)OCC)CN(C)C
• InChI: InChI=1S/C28H38N2O6/c1-9-34-26(32)23-18(3)29-21(17-30(7)8)25(27(33)35-10-2)24(23)20-14-12-11-13-19(20)15-16-22(31)36-28(4,5)6/h11-16,24,29H,9-10,17H2,1-8H3/b16-15+
• InChIKey: DKLVJXTUCNPMDC-FOCLMDBBSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-diethyl 2-{[bis(^2H₃)methylamino]methyl}-4-{2-[(1E)-3-(tert-butoxy)-3-oxoprop-1-en-1-yl]phenyl}-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
• IUPAC传统名: 3,5-diethyl 2-{[bis(^2H₃)methylamino]methyl}-4-{2-[(1E)-3-(tert-butoxy)-3-oxoprop-1-en-1-yl]phenyl}-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
• 别名: 2-[(Dimethylamino-d6)methyl]-4-[2-[(1E)-3-(1,1-dimethylethoxy)-3-oxo-1-propenyl]phenyl]-1,4-dihydro-6-methyl-3,5-pyridinedicarboxylic Acid Diethyl Ester; GR 53992X-d6; GX 1296X-d6; Teludipine-d3

登记号

• PubChem SID: 164234039
• PubChem CID: 71752348

理论计算性质

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.019889
• LogD (pH = 7.4): 3.579724
• Log P: 3.84699
• 摩尔折射率: 143.1843 cm^3
• 极化性: 54.4194 Å^3
• 极化表面积: 94.17 Å^2
• 可自由旋转的化学键: 13
• 里宾斯基五规则: false

详细说明

Toronto Research Chemicals - T017102

Labelled Teludipine. A new lipophilic calcium channel blocker; a new dihydropyridine derivative, on cell lines displaying the multidrug resistant phenotype.

参考文献

• Tolomeo M., et al.: Haematologica, 79, 328 (1994)