methyl (2S,3S,4S,5R,6R)-6-{[1-(4-{[(2,6-dimethylphenyl)carbamoyl]methyl}piperazin-1-yl)-3-(2-methoxyphenoxy)propan-2-yl]oxy}-3,4,5-tris[(2-methylpropanoyl)oxy]oxane-2-carboxylate

• ChemBase编号: 177370
• 分子式: C43H61N3O13
• 平均质量: 827.95674
• 单一同位素质量: 827.42043903
• SMILES: c1ccc(c(c1)OCC(CN1CCN(CC1)CC(=O)Nc1c(cccc1C)C)O[C@@H]1O[C@H]([C@H]([C@@H]([C@@H]1OC(=O)C(C)C)OC(=O)C(C)C)OC(=O)C(C)C)C(=O)OC)OC
• Canonical SMILES: COC(=O)[C@@H]1O[C@@H](OC(CN2CCN(CC2)CC(=O)Nc2c(C)cccc2C)COc2ccccc2OC)[C@H]([C@H]([C@@H]1OC(=O)C(C)C)OC(=O)C(C)C)OC(=O)C(C)C
• InChI: InChI=1S/C43H61N3O13/c1-25(2)39(48)56-35-36(57-40(49)26(3)4)38(58-41(50)27(5)6)43(59-37(35)42(51)53-10)55-30(24-54-32-17-12-11-16-31(32)52-9)22-45-18-20-46(21-19-45)23-33(47)44-34-28(7)14-13-15-29(34)8/h11-17,25-27,30,35-38,43H,18-24H2,1-10H3,(H,44,47)/t30?,35-,36-,37-,38+,43+/m0/s1
• InChIKey: BUGVVZMWAXFKGX-LHZBBYKTSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,3S,4S,5R,6R)-6-{[1-(4-{[(2,6-dimethylphenyl)carbamoyl]methyl}piperazin-1-yl)-3-(2-methoxyphenoxy)propan-2-yl]oxy}-3,4,5-tris[(2-methylpropanoyl)oxy]oxane-2-carboxylate
• IUPAC传统名: methyl (2S,3S,4S,5R,6R)-6-{[1-(4-{[(2,6-dimethylphenyl)carbamoyl]methyl}piperazin-1-yl)-3-(2-methoxyphenoxy)propan-2-yl]oxy}-3,4,5-tris[(2-methylpropanoyl)oxy]oxane-2-carboxylate
• 别名: Ranolazine 2,3,4-Tri-O-isobutyryl-β-D-Glucuronide Methyl Ester (mixture of diastereomers)

登记号

• PubChem SID: 164233280
• PubChem CID: 71751976

理论计算性质

• Acid pKa: 13.775331
• 质子受体: 11
• 质子供体: 1
• LogD (pH = 5.5): 4.977147
• LogD (pH = 7.4): 6.4056425
• Log P: 6.581736
• 摩尔折射率: 215.5689 cm^3
• 极化性: 85.56134 Å^3
• 极化表面积: 177.7 Å^2
• 可自由旋转的化学键: 22
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Dichloromethane; Methanol
• 外观: Off-white Solid

详细说明

Toronto Research Chemicals - R122525

Derivative of Ranolazine (R122500) metabolite.