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

• ChemBase编号: 559613
• 分子式: C16H21F5N2O2
• 平均质量: 368.342156
• 单一同位素质量: 368.15231902
• SMILES: c1(c(c(c(c(c1F)F)F)F)F)CN1C[C@H]([C@H](C1)CO)CN(CCO)C
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)Cc1c(F)c(F)c(c(c1F)F)F)C
• InChI: InChI=1S/C16H21F5N2O2/c1-22(2-3-24)4-9-5-23(6-10(9)8-25)7-11-12(17)14(19)16(21)15(20)13(11)18/h9-10,24-25H,2-8H2,1H3/t9-,10-/m1/s1
• InChIKey: RVONFLOTGBDUKX-NXEZZACHSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[(3R,4R)-4-(hydroxymethyl)-1-[(pentafluorophenyl)methyl]pyrrolidin-3-yl]methyl}(methyl)amino)ethan-1-ol
• IUPAC传统名: 2-({[(3R,4R)-4-(hydroxymethyl)-1-[(pentafluorophenyl)methyl]pyrrolidin-3-yl]methyl}(methyl)amino)ethanol
• 别名: 2-[{[(3R*,4R*)-4-(hydroxymethyl)-1-(pentafluorobenzyl)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): -2.4147296
• LogD (pH = 7.4): -0.9997972
• Log P: 0.9922961
• 摩尔折射率: 83.8458 cm^3
• 极化性: 31.06341 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: 0.67
• LOG S: -1.45
• 极化表面积: 46.94 Å^2
• 可自由旋转的化学键: 7