2-({[(3R,4R)-1-(8-fluoroquinoline-2-carbonyl)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}(methyl)amino)ethan-1-ol

• ChemBase编号: 409484
• 分子式: C19H24FN3O3
• 平均质量: 361.4105632
• 单一同位素质量: 361.18016986
• SMILES: N1(C(=O)c2nc3c(F)cccc3cc2)C[C@H]([C@H](C1)CO)CN(CCO)C
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)c1ccc2c(n1)c(F)ccc2)C
• InChI: InChI=1S/C19H24FN3O3/c1-22(7-8-24)9-14-10-23(11-15(14)12-25)19(26)17-6-5-13-3-2-4-16(20)18(13)21-17/h2-6,14-15,24-25H,7-12H2,1H3/t14-,15-/m1/s1
• InChIKey: HVTVTVSCCTYMNK-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[(3R,4R)-1-(8-fluoroquinoline-2-carbonyl)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}(methyl)amino)ethan-1-ol
• IUPAC传统名: 2-({[(3R,4R)-1-(8-fluoroquinoline-2-carbonyl)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}(methyl)amino)ethanol
• 别名: 2-[{[(3R*,4R*)-1-[(8-fluoroquinolin-2-yl)carbonyl]-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}(methyl)amino]ethanol

理论计算性质

JChem

• Acid pKa: 15.195634
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.8779655
• LogD (pH = 7.4): -1.2832901
• Log P: 0.32158902
• 摩尔折射率: 96.8586 cm^3
• 极化性: 38.062504 Å^3
• 极化表面积: 76.9 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: -0.61
• LOG S: -2.62
• 极化表面积: 76.9 Å^2
• 可自由旋转的化学键: 6