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

• ChemBase编号: 323937
• 分子式: C16H23ClF2N2O2
• 平均质量: 348.8158264
• 单一同位素质量: 348.14161211
• SMILES: N1(Cc2c(c(c(cc2)F)Cl)F)C[C@H]([C@H](C1)CO)CN(CCO)C
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)Cc1ccc(c(c1F)Cl)F)C
• InChI: InChI=1S/C16H23ClF2N2O2/c1-20(4-5-22)6-12-8-21(9-13(12)10-23)7-11-2-3-14(18)15(17)16(11)19/h2-3,12-13,22-23H,4-10H2,1H3/t12-,13-/m1/s1
• InChIKey: WUPYPNKQOKSQKU-CHWSQXEVSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[(3R,4R)-1-[(3-chloro-2,4-difluorophenyl)methyl]-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}(methyl)amino)ethan-1-ol
• IUPAC传统名: 2-({[(3R,4R)-1-[(3-chloro-2,4-difluorophenyl)methyl]-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}(methyl)amino)ethanol
• 别名: 2-[{[(3R*,4R*)-1-(3-chloro-2,4-difluorobenzyl)-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): -2.5589793
• LogD (pH = 7.4): -0.8345018
• Log P: 1.168235
• 摩尔折射率: 88.0014 cm^3
• 极化性: 33.65194 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: 1.44
• LOG S: -1.96
• 极化表面积: 46.94 Å^2
• 可自由旋转的化学键: 7