2-({[(3R,4R)-1-[(2,6-difluoro-4-methoxyphenyl)methyl]-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}(methyl)amino)ethan-1-ol

• ChemBase编号: 597334
• 分子式: C17H26F2N2O3
• 平均质量: 344.3967464
• 单一同位素质量: 344.19114914
• SMILES: c1(c(cc(cc1F)OC)F)CN1C[C@H]([C@H](C1)CO)CN(CCO)C
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)Cc1c(F)cc(cc1F)OC)C
• InChI: InChI=1S/C17H26F2N2O3/c1-20(3-4-22)7-12-8-21(9-13(12)11-23)10-15-16(18)5-14(24-2)6-17(15)19/h5-6,12-13,22-23H,3-4,7-11H2,1-2H3/t12-,13-/m1/s1
• InChIKey: DEHITOJVNIEJMO-CHWSQXEVSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[(3R,4R)-1-[(2,6-difluoro-4-methoxyphenyl)methyl]-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}(methyl)amino)ethan-1-ol
• IUPAC传统名: 2-({[(3R,4R)-1-[(2,6-difluoro-4-methoxyphenyl)methyl]-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}(methyl)amino)ethanol
• 别名: 2-[{[(3R*,4R*)-1-(2,6-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): -3.443642
• LogD (pH = 7.4): -1.6028391
• Log P: 0.40651906
• 摩尔折射率: 89.6598 cm^3
• 极化性: 34.21822 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: 0.65
• LOG S: -1.26
• 极化表面积: 56.17 Å^2
• 可自由旋转的化学键: 8