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

• ChemBase编号: 549933
• 分子式: C17H24N4O2
• 平均质量: 316.39806
• 单一同位素质量: 316.18992603
• SMILES: N1(c2nc3c(nc2)cccc3)C[C@H]([C@H](C1)CO)CN(CCO)C
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)c1cnc2c(n1)cccc2)C
• InChI: InChI=1S/C17H24N4O2/c1-20(6-7-22)9-13-10-21(11-14(13)12-23)17-8-18-15-4-2-3-5-16(15)19-17/h2-5,8,13-14,22-23H,6-7,9-12H2,1H3/t13-,14-/m1/s1
• InChIKey: RQTQXOKMLHJQSN-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[(3R,4R)-4-(hydroxymethyl)-1-(quinoxalin-2-yl)pyrrolidin-3-yl]methyl}(methyl)amino)ethan-1-ol
• IUPAC传统名: 2-({[(3R,4R)-4-(hydroxymethyl)-1-(quinoxalin-2-yl)pyrrolidin-3-yl]methyl}(methyl)amino)ethanol
• 别名: 2-[{[(3R*,4R*)-4-(hydroxymethyl)-1-quinoxalin-2-ylpyrrolidin-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): -2.8819356
• LogD (pH = 7.4): -1.3356177
• Log P: 0.3657236
• 摩尔折射率: 90.3556 cm^3
• 极化性: 35.80055 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: -0.74
• LOG S: 0.13
• 极化表面积: 72.72 Å^2
• 可自由旋转的化学键: 6