2-({[(3R,4R)-4-(hydroxymethyl)-1-[(2,4,6-trimethylphenyl)methyl]pyrrolidin-3-yl]methyl}(methyl)amino)ethan-1-ol

• ChemBase编号: 579486
• 分子式: C19H32N2O2
• 平均质量: 320.46958
• 单一同位素质量: 320.24637827
• SMILES: N1(Cc2c(cc(cc2C)C)C)C[C@H]([C@H](C1)CO)CN(CCO)C
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)Cc1c(C)cc(cc1C)C)C
• InChI: InChI=1S/C19H32N2O2/c1-14-7-15(2)19(16(3)8-14)12-21-10-17(18(11-21)13-23)9-20(4)5-6-22/h7-8,17-18,22-23H,5-6,9-13H2,1-4H3/t17-,18-/m1/s1
• InChIKey: QYDFGIHSTWDZAZ-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[(3R,4R)-4-(hydroxymethyl)-1-[(2,4,6-trimethylphenyl)methyl]pyrrolidin-3-yl]methyl}(methyl)amino)ethan-1-ol
• IUPAC传统名: 2-({[(3R,4R)-4-(hydroxymethyl)-1-[(2,4,6-trimethylphenyl)methyl]pyrrolidin-3-yl]methyl}(methyl)amino)ethanol
• 别名: 2-[{[(3R*,4R*)-4-(hydroxymethyl)-1-(mesitylmethyl)pyrrolidin-3-yl]methyl}(methyl)amino]ethanol

理论计算性质

JChem

• Acid pKa: 15.196154
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.7920828
• LogD (pH = 7.4): -1.3094238
• Log P: 1.8190507
• 摩尔折射率: 97.8874 cm^3
• 极化性: 37.606495 Å^3
• 极化表面积: 46.94 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.87
• LOG S: -2.13
• 极化表面积: 46.94 Å^2
• 可自由旋转的化学键: 7