2-({[(3R,4R)-4-(hydroxymethyl)-1-[(2-methoxy-3,5-dimethylphenyl)methyl]pyrrolidin-3-yl]methyl}(methyl)amino)ethan-1-ol

• ChemBase编号: 396638
• 分子式: C19H32N2O3
• 平均质量: 336.46898
• 单一同位素质量: 336.24129289
• SMILES: c1(c(c(cc(c1)C)C)OC)CN1C[C@H]([C@H](C1)CO)CN(CCO)C
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)Cc1cc(C)cc(c1OC)C)C
• InChI: InChI=1S/C19H32N2O3/c1-14-7-15(2)19(24-4)16(8-14)10-21-11-17(18(12-21)13-23)9-20(3)5-6-22/h7-8,17-18,22-23H,5-6,9-13H2,1-4H3/t17-,18-/m1/s1
• InChIKey: HZHAWMKFXBLMLF-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[(3R,4R)-4-(hydroxymethyl)-1-[(2-methoxy-3,5-dimethylphenyl)methyl]pyrrolidin-3-yl]methyl}(methyl)amino)ethan-1-ol
• IUPAC传统名: 2-({[(3R,4R)-4-(hydroxymethyl)-1-[(2-methoxy-3,5-dimethylphenyl)methyl]pyrrolidin-3-yl]methyl}(methyl)amino)ethanol
• 别名: 2-[{[(3R*,4R*)-4-(hydroxymethyl)-1-(2-methoxy-3,5-dimethylbenzyl)pyrrolidin-3-yl]methyl}(methyl)amino]ethanol

理论计算性质

JChem

• Acid pKa: 15.196151
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.1662536
• LogD (pH = 7.4): -1.3795899
• Log P: 1.1479579
• 摩尔折射率: 99.3094 cm^3
• 极化性: 38.350174 Å^3
• 极化表面积: 56.17 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: 2
• Log P: 1.33
• LOG S: -1.78
• 极化表面积: 56.17 Å^2
• 可自由旋转的化学键: 8