3-ethyl 5-methyl 4-(2-chlorophenyl)-6-methyl-2-[(2-{[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino}ethoxy)methyl]-1,4-dihydropyridine-3,5-dicarboxylate

• ChemBase编号: 160558
• 分子式: C26H35ClN2O10
• 平均质量: 571.0165
• 单一同位素质量: 570.19802301
• SMILES: N1C(=C(C(C(=C1COCCNC1O[C@H]([C@@H]([C@@H]([C@@H]1O)O)O)CO)C(=O)OCC)c1ccccc1Cl)C(=O)OC)C
• Canonical SMILES: CCOC(=O)C1=C(COCCNC2O[C@@H](CO)[C@@H]([C@@H]([C@@H]2O)O)O)NC(=C(C1c1ccccc1Cl)C(=O)OC)C
• InChI: InChI=1S/C26H35ClN2O10/c1-4-38-26(35)20-16(12-37-10-9-28-24-23(33)22(32)21(31)17(11-30)39-24)29-13(2)18(25(34)36-3)19(20)14-7-5-6-8-15(14)27/h5-8,17,19,21-24,28-33H,4,9-12H2,1-3H3/t17-,19?,21+,22+,23-,24?/m1/s1
• InChIKey: OTEHFFALUMYABS-LKABTVLFSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl 5-methyl 4-(2-chlorophenyl)-6-methyl-2-[(2-{[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino}ethoxy)methyl]-1,4-dihydropyridine-3,5-dicarboxylate
• IUPAC传统名: 3-ethyl 5-methyl 4-(2-chlorophenyl)-6-methyl-2-[(2-{[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino}ethoxy)methyl]-1,4-dihydropyridine-3,5-dicarboxylate
• 别名: 2-[[2-[(D-Galactopyranosyl)amino]ethoxy]methyl]-4-(2-chlorophenyl)-1,4-dihydro-6-methyl-3,5-pyridinedicarboxylic Acid 3-Ethyl 5-Methyl Ester; Amlodipine Galactose Adduct; Amlodipine N-Galactopyranoside

登记号

• PubChem SID: 162254693
• PubChem CID: 71313381

理论计算性质

• Acid pKa: 12.4541645
• 质子受体: 10
• 质子供体: 6
• LogD (pH = 5.5): -1.899284
• LogD (pH = 7.4): -0.50024706
• Log P: -0.3457863
• 摩尔折射率: 141.0748 cm^3
• 极化性: 55.349586 Å^3
• 极化表面积: 176.04 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 - A633515

Amlodipine N-Galactoside is galactose adduct of the dihydropyridine calcium channel blocker, Amlodipine (A633500).