[(3R,4R)-1-{[4-(difluoromethoxy)phenyl]methyl}-4-[(dimethylamino)methyl]pyrrolidin-3-yl]methanol

• ChemBase编号: 745122
• 分子式: C16H24F2N2O2
• 平均质量: 314.3707664
• 单一同位素质量: 314.18058446
• SMILES: N1(C[C@H]([C@H](C1)CO)CN(C)C)Cc1ccc(OC(F)F)cc1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN(C)C)Cc1ccc(cc1)OC(F)F
• InChI: InChI=1S/C16H24F2N2O2/c1-19(2)8-13-9-20(10-14(13)11-21)7-12-3-5-15(6-4-12)22-16(17)18/h3-6,13-14,16,21H,7-11H2,1-2H3/t13-,14-/m1/s1
• InChIKey: REKXVIBYDLYBAD-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-{[4-(difluoromethoxy)phenyl]methyl}-4-[(dimethylamino)methyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-{[4-(difluoromethoxy)phenyl]methyl}-4-[(dimethylamino)methyl]pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-1-[4-(difluoromethoxy)benzyl]-4-[(dimethylamino)methyl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.418181
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.4606798
• LogD (pH = 7.4): -0.8398502
• Log P: 1.7379755
• 摩尔折射率: 82.9436 cm^3
• 极化性: 31.789764 Å^3
• 极化表面积: 35.94 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: 1
• Log P: 0.98
• LOG S: -1.32
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 7