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

• ChemBase编号: 755427
• 分子式: C18H26N4O2
• 平均质量: 330.42464
• 单一同位素质量: 330.20557609
• SMILES: N1(c2nc3c(nc2)cccc3)C[C@H]([C@H](C1)CO)CN(CCO)CC
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)c1cnc2c(n1)cccc2)CC
• InChI: InChI=1S/C18H26N4O2/c1-2-21(7-8-23)10-14-11-22(12-15(14)13-24)18-9-19-16-5-3-4-6-17(16)20-18/h3-6,9,14-15,23-24H,2,7-8,10-13H2,1H3/t14-,15-/m1/s1
• InChIKey: FGNOYHOYTBAVBM-HUUCEWRRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.195459
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.6269848
• LogD (pH = 7.4): -1.2456359
• Log P: 0.72253156
• 摩尔折射率: 95.1042 cm^3
• 极化性: 37.644028 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: -0.21
• LOG S: -0.42
• 极化表面积: 72.72 Å^2
• 可自由旋转的化学键: 7