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

• ChemBase编号: 415614
• 分子式: C17H28N2O2
• 平均质量: 292.41642
• 单一同位素质量: 292.21507815
• SMILES: N1(C[C@H]([C@H](C1)CO)CN(CCO)C)Cc1c(C)cccc1
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)Cc1ccccc1C)C
• InChI: InChI=1S/C17H28N2O2/c1-14-5-3-4-6-15(14)10-19-11-16(17(12-19)13-21)9-18(2)7-8-20/h3-6,16-17,20-21H,7-13H2,1-2H3/t16-,17-/m1/s1
• InChIKey: HMKHMSLJWLEDOP-IAGOWNOFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.196153
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.7470975
• LogD (pH = 7.4): -2.1511579
• Log P: 0.79220784
• 摩尔折射率: 87.805 cm^3
• 极化性: 34.07504 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: 0.95
• LOG S: -1.14
• 极化表面积: 46.94 Å^2
• 可自由旋转的化学键: 7