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

• ChemBase编号: 789490
• 分子式: C16H24ClFN2O2
• 平均质量: 330.8253632
• 单一同位素质量: 330.15103392
• SMILES: c1(CN2C[C@H]([C@H](C2)CO)CN(CCO)C)c(F)cccc1Cl
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)Cc1c(F)cccc1Cl)C
• InChI: InChI=1S/C16H24ClFN2O2/c1-19(5-6-21)7-12-8-20(9-13(12)11-22)10-14-15(17)3-2-4-16(14)18/h2-4,12-13,21-22H,5-11H2,1H3/t12-,13-/m1/s1
• InChIKey: VUEVEAQQJAISJT-CHWSQXEVSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[(3R,4R)-1-[(2-chloro-6-fluorophenyl)methyl]-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}(methyl)amino)ethan-1-ol
• IUPAC传统名: 2-({[(3R,4R)-1-[(2-chloro-6-fluorophenyl)methyl]-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}(methyl)amino)ethanol
• 别名: 2-[{[(3R*,4R*)-1-(2-chloro-6-fluorobenzyl)-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): -3.0399919
• LogD (pH = 7.4): -1.0008724
• Log P: 1.0255331
• 摩尔折射率: 87.785 cm^3
• 极化性: 33.867 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: 0.7
• LOG S: -1.2
• 极化表面积: 46.94 Å^2
• 可自由旋转的化学键: 7