(S)-[(2R,4S,5S)-5-hydroxy-5-(1-hydroxyethyl)-1-azabicyclo[2.2.2]octan-2-yl](6-methoxyquinolin-4-yl)methyl acetate

• ChemBase编号: 159236
• 分子式: C22H28N2O5
• 平均质量: 400.46812
• 单一同位素质量: 400.19982201
• SMILES: c1(ccc2c(c1)c(ccn2)[C@@H]([C@@H]1N2CC[C@@H](C1)[C@](C2)(C(C)O)O)OC(=O)C)OC
• Canonical SMILES: COc1ccc2c(c1)c(ccn2)[C@@H]([C@H]1C[C@@H]2CCN1C[C@]2(O)C(O)C)OC(=O)C
• InChI: InChI=1S/C22H28N2O5/c1-13(25)22(27)12-24-9-7-15(22)10-20(24)21(29-14(2)26)17-6-8-23-19-5-4-16(28-3)11-18(17)19/h4-6,8,11,13,15,20-21,25,27H,7,9-10,12H2,1-3H3/t13?,15-,20+,21-,22-/m0/s1
• InChIKey: DGPBLFZAYXMSRB-BRKKYVKBSA-N

名称和登记号

名称

• IUPAC标准名: (S)-[(2R,4S,5S)-5-hydroxy-5-(1-hydroxyethyl)-1-azabicyclo[2.2.2]octan-2-yl](6-methoxyquinolin-4-yl)methyl acetate
• IUPAC传统名: (S)-[(1S,2R,4S,5S)-5-hydroxy-5-(1-hydroxyethyl)-1-azabicyclo[2.2.2]octan-2-yl](6-methoxyquinolin-4-yl)methyl acetate
• 别名: 10,11-Dihydro-6’-methoxycinchonan-3,9,10-triol 9-Acetate; 9-Acetyl-3,10-dihydroxyapoquinidine Methyl Ether

登记号

• PubChem SID: 162253371
• PubChem CID: 71312867

理论计算性质

• Acid pKa: 13.231813
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.3087771
• LogD (pH = 7.4): 0.45931095
• Log P: 1.1023277
• 摩尔折射率: 106.6136 cm^3
• 极化性: 43.623966 Å^3
• 极化表面积: 92.12 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Dichloromethane; Ethyl Acetate; Methanol
• 外观: Yellow Solid

详细说明

Toronto Research Chemicals - A173690

A synthetic quinidine derivative.