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

• ChemBase编号: 612134
• 分子式: C17H26F2N2O2
• 平均质量: 328.3973464
• 单一同位素质量: 328.19623452
• SMILES: N1(C[C@H]([C@H](C1)CO)CN(CCO)CC)Cc1c(cc(cc1)F)F
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)Cc1ccc(cc1F)F)CC
• InChI: InChI=1S/C17H26F2N2O2/c1-2-20(5-6-22)9-14-10-21(11-15(14)12-23)8-13-3-4-16(18)7-17(13)19/h3-4,7,14-15,22-23H,2,5-6,8-12H2,1H3/t14-,15-/m1/s1
• InChIKey: RZMBLIAINPGAJY-HUUCEWRRSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子供体: 2
• Log P: 0.99
• LOG S: -1.43
• 极化表面积: 46.94 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 4

JChem

• LogD (pH = 5.5): -3.3086352
• LogD (pH = 7.4): -1.3714445
• Log P: 0.9209983
• 摩尔折射率: 87.9452 cm^3
• 极化性: 33.501232 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
• Acid pKa: 15.1959305
• 质子受体: 4
• 质子供体: 2