3-{2-[benzyl(2H3)methylamino]ethyl} 5-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate hydrochloride

• ChemBase编号: 175087
• 分子式: C26H30ClN3O6
• 平均质量: 515.9859
• 单一同位素质量: 515.18231338
• SMILES: C1(=C(C(C(=C(N1)C)C(=O)OCCN(Cc1ccccc1)C)c1cccc(c1)[N+](=O)[O-])C(=O)OC)C.Cl
• Canonical SMILES: COC(=O)C1=C(C)NC(=C(C1c1cccc(c1)[N+](=O)[O-])C(=O)OCCN(Cc1ccccc1)C)C.Cl
• InChI: InChI=1S/C26H29N3O6.ClH/c1-17-22(25(30)34-4)24(20-11-8-12-21(15-20)29(32)33)23(18(2)27-17)26(31)35-14-13-28(3)16-19-9-6-5-7-10-19;/h5-12,15,24,27H,13-14,16H2,1-4H3;1H
• InChIKey: AIKVCUNQWYTVTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[benzyl(^2H₃)methylamino]ethyl} 5-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate hydrochloride
• IUPAC传统名: 3-{2-[benzyl(^2H₃)methylamino]ethyl} 5-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate hydrochloride
• 别名: 1,4-Dihydro-2,6-dimethyl-4-(3-nitrophenyl)-3,5-pyridinedicarboxylic Acid Methyl 2-[Methyl-d3(phenylmethyl)amino]ethyl Ester Hydrochloride; RS-69216-d3; YC-93-d3; Antagonyl-d3; Barizin-d3; Bionicard-d3; Cardene-d3; Dacarel-d3; Vasonase-d3; Nicardipine-d3 Hydrochloride

登记号

• PubChem SID: 164230997
• PubChem CID: 71750994

理论计算性质

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.67441
• LogD (pH = 7.4): 2.7083907
• Log P: 3.5586119
• 摩尔折射率: 134.7964 cm^3
• 极化性: 50.553043 Å^3
• 极化表面积: 113.69 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; DMSO
• 外观: Yellow Solid
• 熔点: 169-180°C

安全信息

• 保存条件: -20°C Freezer

详细说明

Toronto Research Chemicals - N394502

Dihydropyridine calcium channel blocker. Antianginal; antihypertensive.

参考文献

• Satoh, K., et al.: Clin. Exp. Pharmacol. Physiol., 7, 249 (1980)
• Sorkin, E.M., et al.: Drugs, 33, 296 (1980)