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

• ChemBase编号: 747285
• 分子式: C16H28N4O2
• 平均质量: 308.41912
• 单一同位素质量: 308.22122616
• SMILES: c1(N2C[C@H]([C@H](C2)CO)CN(CCO)CC)nc(cc(n1)C)C
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)c1nc(C)cc(n1)C)CC
• InChI: InChI=1S/C16H28N4O2/c1-4-19(5-6-21)8-14-9-20(10-15(14)11-22)16-17-12(2)7-13(3)18-16/h7,14-15,21-22H,4-6,8-11H2,1-3H3/t14-,15-/m1/s1
• InChIKey: OJLZHDCUVAYTMO-HUUCEWRRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.195415
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.6443036
• LogD (pH = 7.4): -2.1495388
• Log P: -0.17974252
• 摩尔折射率: 89.1916 cm^3
• 极化性: 33.664604 Å^3
• 极化表面积: 72.72 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: 5
• 质子供体: 2
• Log P: 1.09
• LOG S: -1.37
• 极化表面积: 72.72 Å^2
• 可自由旋转的化学键: 7