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

• ChemBase编号: 663243
• 分子式: C17H27FN2O3
• 平均质量: 326.4062832
• 单一同位素质量: 326.20057095
• SMILES: N1(Cc2c(ccc(c2)OC)F)C[C@H]([C@H](C1)CO)CN(CCO)C
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)Cc1cc(OC)ccc1F)C
• InChI: InChI=1S/C17H27FN2O3/c1-19(5-6-21)8-14-10-20(11-15(14)12-22)9-13-7-16(23-2)3-4-17(13)18/h3-4,7,14-15,21-22H,5-6,8-12H2,1-2H3/t14-,15-/m1/s1
• InChIKey: FSGAXLCWIPQBQW-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[(3R,4R)-1-[(2-fluoro-5-methoxyphenyl)methyl]-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}(methyl)amino)ethan-1-ol
• IUPAC传统名: 2-({[(3R,4R)-1-[(2-fluoro-5-methoxyphenyl)methyl]-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}(methyl)amino)ethanol
• 别名: 2-[{[(3R*,4R*)-1-(2-fluoro-5-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): -4.181538
• LogD (pH = 7.4): -1.8215046
• Log P: 0.2638171
• 摩尔折射率: 89.4434 cm^3
• 极化性: 34.49383 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: 0.53
• LOG S: -1.02
• 极化表面积: 56.17 Å^2
• 可自由旋转的化学键: 8