methyl (2S,3S,4S,5R,6S)-6-({[(1S,4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl](methyl)carbamoyl}oxy)-3,4,5-trihydroxyoxane-2-carboxylate

• ChemBase编号: 177752
• 分子式: C25H27Cl2NO8
• 平均质量: 540.38978
• 单一同位素质量: 539.11137219
• SMILES: c1cccc2c1[C@H](CC[C@H]2c1ccc(c(c1)Cl)Cl)N(C)C(=O)O[C@@H]1O[C@H]([C@H]([C@@H]([C@@H]1O)O)O)C(=O)OC
• Canonical SMILES: COC(=O)[C@@H]1O[C@@H](OC(=O)N([C@H]2CC[C@H](c3c2cccc3)c2ccc(c(c2)Cl)Cl)C)[C@H]([C@H]([C@@H]1O)O)O
• InChI: InChI=1S/C25H27Cl2NO8/c1-28(25(33)36-24-21(31)19(29)20(30)22(35-24)23(32)34-2)18-10-8-13(14-5-3-4-6-15(14)18)12-7-9-16(26)17(27)11-12/h3-7,9,11,13,18-22,24,29-31H,8,10H2,1-2H3/t13-,18-,19-,20-,21+,22-,24-/m0/s1
• InChIKey: OICRHAMFPCCLSL-JQADKIMNSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,3S,4S,5R,6S)-6-({[(1S,4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl](methyl)carbamoyl}oxy)-3,4,5-trihydroxyoxane-2-carboxylate
• IUPAC传统名: methyl (2S,3S,4S,5R,6S)-6-({[(1S,4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl](methyl)carbamoyl}oxy)-3,4,5-trihydroxyoxane-2-carboxylate
• 别名: (1S-cis)-1-[[4-(3,4-Dichlorophenyl)-1,2,3,4-tetrahydro-1-naphthalenyl]methycarbamate]-β-D-glucopyranuronic Acid Methyl Ester; Sertraline Carbamoyl-O-glucuronide Methyl Ester; Sertraline Carbamoyl Glucuronide Methyl Ester

登记号

• PubChem SID: 164233662
• PubChem CID: 71752188

理论计算性质

• Acid pKa: 12.160342
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 3.4307396
• LogD (pH = 7.4): 3.4307323
• Log P: 3.4307399
• 摩尔折射率: 129.2291 cm^3
• 极化性: 51.501846 Å^3
• 极化表面积: 125.76 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Ethyl Acetate; Metanol

详细说明

Toronto Research Chemicals - S279995

Protected metabolite of the antidepressant Sertraline.