methyl 5-({[(3,3,4,4,4-2H5)butanoyloxy]methoxy}carbonyl)-4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate

• ChemBase编号: 164836
• 分子式: C21H23Cl2NO6
• 平均质量: 456.31642
• 单一同位素质量: 455.09024282
• SMILES: C1(=C(NC(=C(C1c1c(c(ccc1)Cl)Cl)C(=O)OCOC(=O)CCC)C)C)C(=O)OC
• Canonical SMILES: CCCC(=O)OCOC(=O)C1=C(C)NC(=C(C1c1cccc(c1Cl)Cl)C(=O)OC)C
• InChI: InChI=1S/C21H23Cl2NO6/c1-5-7-15(25)29-10-30-21(27)17-12(3)24-11(2)16(20(26)28-4)18(17)13-8-6-9-14(22)19(13)23/h6,8-9,18,24H,5,7,10H2,1-4H3
• InChIKey: KPBZROQVTHLCDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-({[(3,3,4,4,4-^2H₅)butanoyloxy]methoxy}carbonyl)-4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate
• IUPAC传统名: methyl 5-({[(3,3,4,4,4-^2H₅)butanoyloxy]methoxy}carbonyl)-4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate
• 别名: 4-(2,3-Dichlorophenyl)-1,4-dihydro-2,6-dimethyl-3,5-pyridinedicarboxylic Acid 3-Methyl 5-[(1-Oxobutoxy)methyl]-d5 Ester; Clevelox-d5; Cleviprex-d5; H 324/38-d5; rac-Clevidipine-d5; Clevidipine-d5

登记号

• PubChem SID: 162258970
• PubChem CID: 71314900

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.8724883
• LogD (pH = 7.4): 4.0862904
• Log P: 4.0898285
• 摩尔折射率: 113.9308 cm^3
• 极化性: 44.06842 Å^3
• 极化表面积: 90.93 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - C573702

Labelled Clevidipine (C573700). Calcium channel blocker, used as an oral antihypertensive.

参考文献

• Odenstedt, J., et al.: J. Cardiovas., Pharmacol., 44, 407 (2004)
• Tang, H., et al.: J. Pharm. Sci., 95, 1783 (2004)
• Obach, R., et al.: Drug Metab. Disposition, 36, 1385 (2004)
• Varon, J., et al.: Drugs, 68, 283 (2004)