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

• ChemBase编号: 599146
• 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)C)c(c(nc(n1)C)C)C
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)c1nc(C)nc(c1C)C)C
• InChI: InChI=1S/C16H28N4O2/c1-11-12(2)17-13(3)18-16(11)20-8-14(15(9-20)10-22)7-19(4)5-6-21/h14-15,21-22H,5-10H2,1-4H3/t14-,15-/m1/s1
• InChIKey: MTIQFDGMRLUDEC-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[(3R,4R)-4-(hydroxymethyl)-1-(trimethylpyrimidin-4-yl)pyrrolidin-3-yl]methyl}(methyl)amino)ethan-1-ol
• IUPAC传统名: 2-({[(3R,4R)-4-(hydroxymethyl)-1-(trimethylpyrimidin-4-yl)pyrrolidin-3-yl]methyl}(methyl)amino)ethanol
• 别名: 2-[{[(3R*,4R*)-4-(hydroxymethyl)-1-(2,5,6-trimethylpyrimidin-4-yl)pyrrolidin-3-yl]methyl}(methyl)amino]ethanol

理论计算性质

JChem

• Acid pKa: 15.195683
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.093979
• LogD (pH = 7.4): -1.2966245
• Log P: 0.4992578
• 摩尔折射率: 89.8846 cm^3
• 极化性: 33.586292 Å^3
• 极化表面积: 72.72 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.22
• LOG S: -0.25
• 极化表面积: 72.72 Å^2
• 可自由旋转的化学键: 6