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

• ChemBase编号: 703834
• 分子式: C21H27FN2O
• 平均质量: 342.4502832
• 单一同位素质量: 342.21074171
• SMILES: N1(C[C@H]([C@H](C1)CO)CN(C)C)Cc1ccc(c2c(F)cccc2)cc1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN(C)C)Cc1ccc(cc1)c1ccccc1F
• InChI: InChI=1S/C21H27FN2O/c1-23(2)12-18-13-24(14-19(18)15-25)11-16-7-9-17(10-8-16)20-5-3-4-6-21(20)22/h3-10,18-19,25H,11-15H2,1-2H3/t18-,19-/m1/s1
• InChIKey: HCXQYZQKOYVITA-RTBURBONSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-[(dimethylamino)methyl]-1-{[4-(2-fluorophenyl)phenyl]methyl}pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-[(dimethylamino)methyl]-1-{[4-(2-fluorophenyl)phenyl]methyl}pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-4-[(dimethylamino)methyl]-1-[(2'-fluorobiphenyl-4-yl)methyl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.418182
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.7293856
• LogD (pH = 7.4): -0.14571206
• Log P: 2.7588158
• 摩尔折射率: 101.8241 cm^3
• 极化性: 40.47528 Å^3
• 极化表面积: 26.71 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: 1
• Log P: 3.14
• LOG S: -3.37
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 6