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

• ChemBase编号: 446019
• 分子式: C20H28N2O2
• 平均质量: 328.44852
• 单一同位素质量: 328.21507815
• SMILES: N1(C[C@H]([C@H](C1)CO)CN(CCO)C)Cc1cc2c(cc1)cccc2
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)Cc1ccc2c(c1)cccc2)C
• InChI: InChI=1S/C20H28N2O2/c1-21(8-9-23)12-19-13-22(14-20(19)15-24)11-16-6-7-17-4-2-3-5-18(17)10-16/h2-7,10,19-20,23-24H,8-9,11-15H2,1H3/t19-,20-/m1/s1
• InChIKey: LNSMBAQPMYHRCT-WOJBJXKFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.196152
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.24918
• LogD (pH = 7.4): -1.5920689
• Log P: 1.2682632
• 摩尔折射率: 99.214 cm^3
• 极化性: 39.863247 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: 1.72
• LOG S: -2.06
• 极化表面积: 46.94 Å^2
• 可自由旋转的化学键: 7