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

• ChemBase编号: 368057
• 分子式: C18H28N4O2
• 平均质量: 332.44052
• 单一同位素质量: 332.22122616
• SMILES: c1(n2c(nc1C)cccc2)CN1C[C@H]([C@H](C1)CO)CN(CCO)C
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)Cc1c(C)nc2n1cccc2)C
• InChI: InChI=1S/C18H28N4O2/c1-14-17(22-6-4-3-5-18(22)19-14)12-21-10-15(16(11-21)13-24)9-20(2)7-8-23/h3-6,15-16,23-24H,7-13H2,1-2H3/t15-,16-/m1/s1
• InChIKey: GNWCXVLWJADMGL-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[(3R,4R)-4-(hydroxymethyl)-1-({2-methylimidazo[1,2-a]pyridin-3-yl}methyl)pyrrolidin-3-yl]methyl}(methyl)amino)ethan-1-ol
• IUPAC传统名: 2-({[(3R,4R)-4-(hydroxymethyl)-1-({2-methylimidazo[1,2-a]pyridin-3-yl}methyl)pyrrolidin-3-yl]methyl}(methyl)amino)ethanol
• 别名: 2-[({(3R*,4R*)-4-(hydroxymethyl)-1-[(2-methylimidazo[1,2-a]pyridin-3-yl)methyl]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): -6.097607
• LogD (pH = 7.4): -3.2375147
• Log P: -0.88353866
• 摩尔折射率: 97.1112 cm^3
• 极化性: 37.026436 Å^3
• 极化表面积: 64.24 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: 0.08
• LOG S: -0.68
• 极化表面积: 64.24 Å^2
• 可自由旋转的化学键: 7