[(2S,4R,5R)-5-(2-fluorophenyl)-1-methyl-4-[({[4-(trifluoromethoxy)phenyl]methyl}amino)methyl]pyrrolidin-2-yl]methanol

• ChemBase编号: 399728
• 分子式: C21H24F4N2O2
• 平均质量: 412.4210728
• 单一同位素质量: 412.1773909
• SMILES: N1([C@H]([C@H](C[C@H]1CO)CNCc1ccc(OC(F)(F)F)cc1)c1c(F)cccc1)C
• Canonical SMILES: OC[C@@H]1C[C@@H]([C@@H](N1C)c1ccccc1F)CNCc1ccc(cc1)OC(F)(F)F
• InChI: InChI=1S/C21H24F4N2O2/c1-27-16(13-28)10-15(20(27)18-4-2-3-5-19(18)22)12-26-11-14-6-8-17(9-7-14)29-21(23,24)25/h2-9,15-16,20,26,28H,10-13H2,1H3/t15-,16+,20-/m1/s1
• InChIKey: AVLCSKQZYFISMF-GQIGUUNPSA-N

名称和登记号

名称

• IUPAC标准名: [(2S,4R,5R)-5-(2-fluorophenyl)-1-methyl-4-[({[4-(trifluoromethoxy)phenyl]methyl}amino)methyl]pyrrolidin-2-yl]methanol
• IUPAC传统名: [(2S,4R,5R)-5-(2-fluorophenyl)-1-methyl-4-[({[4-(trifluoromethoxy)phenyl]methyl}amino)methyl]pyrrolidin-2-yl]methanol
• 别名: [(2S*,4R*,5R*)-5-(2-fluorophenyl)-1-methyl-4-({[4-(trifluoromethoxy)benzyl]amino}methyl)-2-pyrrolidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.111497
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.4093083
• LogD (pH = 7.4): 1.7569468
• Log P: 4.3437085
• 摩尔折射率: 98.4073 cm^3
• 极化性: 39.007545 Å^3
• 极化表面积: 44.73 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: 4
• 质子供体: 2
• Log P: 3.77
• LOG S: -3.49
• 极化表面积: 44.73 Å^2
• 可自由旋转的化学键: 7