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

• ChemBase编号: 785261
• 分子式: C17H26ClFN2O2
• 平均质量: 344.8519432
• 单一同位素质量: 344.16668398
• SMILES: N1(C[C@H]([C@H](C1)CO)CN(CCO)CC)Cc1c(cc(cc1)F)Cl
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)Cc1ccc(cc1Cl)F)CC
• InChI: InChI=1S/C17H26ClFN2O2/c1-2-20(5-6-22)9-14-10-21(11-15(14)12-23)8-13-3-4-16(19)7-17(13)18/h3-4,7,14-15,22-23H,2,5-6,8-12H2,1H3/t14-,15-/m1/s1
• InChIKey: VBMHAQCBCWGRJN-HUUCEWRRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.1959305
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.8657875
• LogD (pH = 7.4): -0.91202414
• Log P: 1.382341
• 摩尔折射率: 92.5336 cm^3
• 极化性: 35.700756 Å^3
• 极化表面积: 46.94 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.06
• LOG S: -1.61
• 极化表面积: 46.94 Å^2
• 可自由旋转的化学键: 8