1-{[(2R,5S)-5-{[4-methoxy-3-(trifluoromethyl)phenyl]methyl}oxolan-2-yl]methyl}pyrrolidine

• ChemBase编号: 471909
• 分子式: C18H24F3NO2
• 平均质量: 343.3838696
• 单一同位素质量: 343.17591367
• SMILES: c1(C(F)(F)F)c(ccc(c1)C[C@H]1O[C@@H](CN2CCCC2)CC1)OC
• Canonical SMILES: COc1ccc(cc1C(F)(F)F)C[C@@H]1CC[C@@H](O1)CN1CCCC1
• InChI: InChI=1S/C18H24F3NO2/c1-23-17-7-4-13(11-16(17)18(19,20)21)10-14-5-6-15(24-14)12-22-8-2-3-9-22/h4,7,11,14-15H,2-3,5-6,8-10,12H2,1H3/t14-,15+/m0/s1
• InChIKey: MZPFUQWUDYAEJB-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[(2R,5S)-5-{[4-methoxy-3-(trifluoromethyl)phenyl]methyl}oxolan-2-yl]methyl}pyrrolidine
• IUPAC传统名: 1-{[(2R,5S)-5-{[4-methoxy-3-(trifluoromethyl)phenyl]methyl}oxolan-2-yl]methyl}pyrrolidine
• 别名: 1-({(2R*,5S*)-5-[4-methoxy-3-(trifluoromethyl)benzyl]tetrahydrofuran-2-yl}methyl)pyrrolidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.46326023
• LogD (pH = 7.4): 1.8531349
• Log P: 3.8076346
• 摩尔折射率: 87.2585 cm^3
• 极化性: 32.976753 Å^3
• 极化表面积: 21.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.75
• LOG S: -3.9
• 极化表面积: 21.7 Å^2
• 可自由旋转的化学键: 5