methyl (2S,3S,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-[({[(1S,2R)-2-(diethylcarbamoyl)-2-phenylcyclopropyl]methyl}carbamoyl)oxy]oxane-2-carboxylate

• ChemBase编号: 174637
• 分子式: C29H38N2O12
• 平均质量: 606.61822
• 单一同位素质量: 606.24247467
• SMILES: c1c(cccc1)[C@]1(C[C@@H]1CNC(=O)O[C@@H]1O[C@H]([C@H]([C@@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C)C(=O)OC)C(=O)N(CC)CC
• Canonical SMILES: COC(=O)[C@@H]1O[C@@H](OC(=O)NC[C@H]2C[C@@]2(c2ccccc2)C(=O)N(CC)CC)[C@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C29H38N2O12/c1-7-31(8-2)27(36)29(19-12-10-9-11-13-19)14-20(29)15-30-28(37)43-26-24(41-18(5)34)22(40-17(4)33)21(39-16(3)32)23(42-26)25(35)38-6/h9-13,20-24,26H,7-8,14-15H2,1-6H3,(H,30,37)/t20-,21+,22+,23+,24-,26+,29+/m1/s1
• InChIKey: NEYVGEQDMAQIFL-FQXCIUEOSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,3S,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-[({[(1S,2R)-2-(diethylcarbamoyl)-2-phenylcyclopropyl]methyl}carbamoyl)oxy]oxane-2-carboxylate
• IUPAC传统名: methyl (2S,3S,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-[({[(1S,2R)-2-(diethylcarbamoyl)-2-phenylcyclopropyl]methyl}carbamoyl)oxy]oxane-2-carboxylate
• 别名: 1-[N-[[(1S,2R)-2-[(Diethylamino)carbonyl]-2-phenylcyclopropyl]methyl]carbamate]-β-D-glucopyranuronic Acid 2,3,4-Triacetate Methyl Ester; Milnacipran Carbamoyl-β-D-glucuronide 2,3,4-Triacetate Methyl Ester(Mixture of Diastereomers)

登记号

• PubChem SID: 164230547
• PubChem CID: 71750744

理论计算性质

• Acid pKa: 14.668156
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.235427
• LogD (pH = 7.4): 1.235427
• Log P: 1.235427
• 摩尔折射率: 144.63 cm^3
• 极化性: 58.35561 Å^3
• 极化表面积: 173.07 Å^2
• 可自由旋转的化学键: 16
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Dichloromethane; Dimethyl Sulfoxide; Methanol
• 外观: Off-white Foam

详细说明

Toronto Research Chemicals - M344620

A protected metabolite of Milnacipran (M344600).