methyl (3aR,5S,6S,7S,7aR)-6,7-bis(acetyloxy)-2-{[1-(4-{[(2,6-dimethylphenyl)carbamoyl]methyl}piperazin-1-yl)-3-(2-methoxyphenoxy)propan-2-yl]oxy}-2-methyl-hexahydro-[1,3]dioxolo[4,5-b]pyran-5-carboxylate

• ChemBase编号: 177371
• 分子式: C37H49N3O13
• 平均质量: 743.79726
• 单一同位素质量: 743.32653864
• SMILES: c1ccc(c(c1)OCC(CN1CCN(CC1)CC(=O)Nc1c(cccc1C)C)OC1(O[C@@H]2[C@H](O[C@H]([C@H]([C@@H]2OC(=O)C)OC(=O)C)C(=O)OC)O1)C)OC
• Canonical SMILES: COC(=O)[C@@H]1O[C@@H]2OC(O[C@H]2[C@H]([C@@H]1OC(=O)C)OC(=O)C)(C)OC(CN1CCN(CC1)CC(=O)Nc1c(C)cccc1C)COc1ccccc1OC
• InChI: InChI=1S/C37H49N3O13/c1-22-11-10-12-23(2)30(22)38-29(43)20-40-17-15-39(16-18-40)19-26(21-47-28-14-9-8-13-27(28)45-6)51-37(5)52-34-32(49-25(4)42)31(48-24(3)41)33(35(44)46-7)50-36(34)53-37/h8-14,26,31-34,36H,15-21H2,1-7H3,(H,38,43)/t26?,31-,32-,33-,34+,36+,37?/m0/s1
• InChIKey: OOXIQHKUKCCHGJ-ZDQPADKSSA-N

名称和登记号

名称

• IUPAC标准名: methyl (3aR,5S,6S,7S,7aR)-6,7-bis(acetyloxy)-2-{[1-(4-{[(2,6-dimethylphenyl)carbamoyl]methyl}piperazin-1-yl)-3-(2-methoxyphenoxy)propan-2-yl]oxy}-2-methyl-hexahydro-[1,3]dioxolo[4,5-b]pyran-5-carboxylate
• IUPAC传统名: methyl (3aR,5S,6S,7S,7aR)-6,7-bis(acetyloxy)-2-{[1-(4-{[(2,6-dimethylphenyl)carbamoyl]methyl}piperazin-1-yl)-3-(2-methoxyphenoxy)propan-2-yl]oxy}-2-methyl-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-carboxylate
• 别名: 1,2-O-(1-Ranolazineethylidene)-4,5-di-O-acetyl-α-D-galactopyranuronic Acid Methyl Ester

登记号

• PubChem SID: 164233281
• PubChem CID: 71751977

理论计算性质

• Acid pKa: 13.775331
• 质子受体: 12
• 质子供体: 1
• LogD (pH = 5.5): 2.1267662
• LogD (pH = 7.4): 3.597721
• Log P: 3.7981646
• 摩尔折射率: 187.7278 cm^3
• 极化性: 74.46774 Å^3
• 极化表面积: 169.86 Å^2
• 可自由旋转的化学键: 17
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Dichloromethane; Methanol
• 外观: Yellow Foam Solid

详细说明

Toronto Research Chemicals - R122560

Ranolazine (R122500) derivative.