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

• ChemBase编号: 578857
• 分子式: C17H26F2N2O2
• 平均质量: 328.3973464
• 单一同位素质量: 328.19623452
• SMILES: c1(c(c(ccc1F)C)F)CN1C[C@H]([C@H](C1)CO)CN(CCO)C
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)Cc1c(F)ccc(c1F)C)C
• InChI: InChI=1S/C17H26F2N2O2/c1-12-3-4-16(18)15(17(12)19)10-21-8-13(14(9-21)11-23)7-20(2)5-6-22/h3-4,13-14,22-23H,5-11H2,1-2H3/t13-,14-/m1/s1
• InChIKey: FKHAEGCEPYRYJB-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[(3R,4R)-1-[(2,6-difluoro-3-methylphenyl)methyl]-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}(methyl)amino)ethan-1-ol
• IUPAC传统名: 2-({[(3R,4R)-1-[(2,6-difluoro-3-methylphenyl)methyl]-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}(methyl)amino)ethanol
• 别名: 2-[{[(3R*,4R*)-1-(2,6-difluoro-3-methylbenzyl)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}(methyl)amino]ethanol

理论计算性质

JChem

• Acid pKa: 15.196151
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.0879211
• LogD (pH = 7.4): -0.9599379
• Log P: 1.0776117
• 摩尔折射率: 88.2378 cm^3
• 极化性: 33.428455 Å^3
• 极化表面积: 46.94 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.09
• LOG S: -1.52
• 极化表面积: 46.94 Å^2
• 可自由旋转的化学键: 7