[(3R,4R)-4-[(dimethylamino)methyl]-1-({2-[(2-methylphenyl)methoxy]phenyl}methyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 765147
• 分子式: C23H32N2O2
• 平均质量: 368.51238
• 单一同位素质量: 368.24637827
• SMILES: N1(C[C@H]([C@H](C1)CO)CN(C)C)Cc1c(OCc2c(C)cccc2)cccc1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN(C)C)Cc1ccccc1OCc1ccccc1C
• InChI: InChI=1S/C23H32N2O2/c1-18-8-4-5-10-20(18)17-27-23-11-7-6-9-19(23)13-25-14-21(12-24(2)3)22(15-25)16-26/h4-11,21-22,26H,12-17H2,1-3H3/t21-,22-/m1/s1
• InChIKey: HSIJCXCSHUOFLC-FGZHOGPDSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-[(dimethylamino)methyl]-1-({2-[(2-methylphenyl)methoxy]phenyl}methyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-[(dimethylamino)methyl]-1-({2-[(2-methylphenyl)methoxy]phenyl}methyl)pyrrolidin-3-yl]methanol
• 别名: ((3R*,4R*)-4-[(dimethylamino)methyl]-1-{2-[(2-methylbenzyl)oxy]benzyl}pyrrolidin-3-yl)methanol

理论计算性质

JChem

• Acid pKa: 15.41818
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.02558
• LogD (pH = 7.4): 0.5588025
• Log P: 3.0491116
• 摩尔折射率: 112.5885 cm^3
• 极化性: 43.748116 Å^3
• 极化表面积: 35.94 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: 1
• Log P: 2.91
• LOG S: -3.36
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 8