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

• ChemBase编号: 160559
• 分子式: C32H45ClN2O15
• 平均质量: 733.1571
• 单一同位素质量: 732.25084643
• SMILES: N1C(=C(C(C(=C1COCCNC1O[C@H]([C@H]([C@@H]([C@@H]1O)O)O[C@@H]1O[C@H]([C@@H]([C@@H]([C@@H]1O)O)O)CO)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[C@@H]2O[C@@H](CO)[C@@H]([C@@H]([C@@H]2O)O)O)NC(=C(C1c1ccccc1Cl)C(=O)OC)C
• InChI: InChI=1S/C32H45ClN2O15/c1-4-47-31(44)22-17(35-14(2)20(30(43)45-3)21(22)15-7-5-6-8-16(15)33)13-46-10-9-34-29-26(41)25(40)28(19(12-37)48-29)50-32-27(42)24(39)23(38)18(11-36)49-32/h5-8,18-19,21,23-29,32,34-42H,4,9-13H2,1-3H3/t18-,19-,21?,23+,24+,25-,26-,27-,28-,29?,32+/m1/s1
• InChIKey: PVUFUYMVELLVFD-XHJFUNIMSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 162254694
• PubChem CID: 71313382

理论计算性质

• Acid pKa: 12.053284
• 质子受体: 15
• 质子供体: 9
• LogD (pH = 5.5): -3.9365091
• LogD (pH = 7.4): -2.3838813
• Log P: -2.116622
• 摩尔折射率: 173.4881 cm^3
• 极化性: 69.11409 Å^3
• 极化表面积: 255.19 Å^2
• 可自由旋转的化学键: 16
• 里宾斯基五规则: false

详细说明

Toronto Research Chemicals - A633520

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