2-({[(3R,4R)-1-[(3,5-difluoro-4-methoxyphenyl)methyl]-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}(methyl)amino)ethan-1-ol

• ChemBase编号: 338563
• 分子式: C17H26F2N2O3
• 平均质量: 344.3967464
• 单一同位素质量: 344.19114914
• SMILES: N1(C[C@H]([C@H](C1)CO)CN(CCO)C)Cc1cc(c(c(c1)F)OC)F
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)Cc1cc(F)c(c(c1)F)OC)C
• InChI: InChI=1S/C17H26F2N2O3/c1-20(3-4-22)8-13-9-21(10-14(13)11-23)7-12-5-15(18)17(24-2)16(19)6-12/h5-6,13-14,22-23H,3-4,7-11H2,1-2H3/t13-,14-/m1/s1
• InChIKey: KEPFJKDYERQDJT-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[(3R,4R)-1-[(3,5-difluoro-4-methoxyphenyl)methyl]-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}(methyl)amino)ethan-1-ol
• IUPAC传统名: 2-({[(3R,4R)-1-[(3,5-difluoro-4-methoxyphenyl)methyl]-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}(methyl)amino)ethanol
• 别名: 2-[{[(3R*,4R*)-1-(3,5-difluoro-4-methoxybenzyl)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}(methyl)amino]ethanol

理论计算性质

JChem

• Acid pKa: 15.196151
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.6982038
• LogD (pH = 7.4): -1.6239645
• Log P: 0.40651906
• 摩尔折射率: 89.6598 cm^3
• 极化性: 34.219116 Å^3
• 极化表面积: 56.17 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: 5
• 质子供体: 2
• Log P: 0.45
• LOG S: -1.09
• 极化表面积: 56.17 Å^2
• 可自由旋转的化学键: 8