(3R,4S)-4-({[4-(benzyloxy)-2-methoxyphenyl]methyl}(ethyl)amino)oxolan-3-ol

• ChemBase编号: 414639
• 分子式: C21H27NO4
• 平均质量: 357.44338
• 单一同位素质量: 357.19400835
• SMILES: N([C@@H]1[C@@H](O)COC1)(Cc1c(cc(OCc2ccccc2)cc1)OC)CC
• Canonical SMILES: CCN([C@H]1COC[C@@H]1O)Cc1ccc(cc1OC)OCc1ccccc1
• InChI: InChI=1S/C21H27NO4/c1-3-22(19-14-25-15-20(19)23)12-17-9-10-18(11-21(17)24-2)26-13-16-7-5-4-6-8-16/h4-11,19-20,23H,3,12-15H2,1-2H3/t19-,20-/m0/s1
• InChIKey: UMLNUCUNJRSNLT-PMACEKPBSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-4-({[4-(benzyloxy)-2-methoxyphenyl]methyl}(ethyl)amino)oxolan-3-ol
• IUPAC传统名: (3R,4S)-4-({[4-(benzyloxy)-2-methoxyphenyl]methyl}(ethyl)amino)oxolan-3-ol
• 别名: (3R*,4S*)-4-[[4-(benzyloxy)-2-methoxybenzyl](ethyl)amino]tetrahydrofuran-3-ol

理论计算性质

JChem

• Acid pKa: 13.743882
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8642012
• LogD (pH = 7.4): 2.5161855
• Log P: 2.8915129
• 摩尔折射率: 101.5955 cm^3
• 极化性: 39.949184 Å^3
• 极化表面积: 51.16 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.08
• LOG S: -3.43
• 极化表面积: 51.16 Å^2
• 可自由旋转的化学键: 8