2-({[(3R,4R)-1-[3-(4-fluorophenyl)benzoyl]-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}(methyl)amino)ethan-1-ol

• ChemBase编号: 606955
• 分子式: C22H27FN2O3
• 平均质量: 386.4597832
• 单一同位素质量: 386.20057095
• SMILES: N1(C(=O)c2cc(c3ccc(cc3)F)ccc2)C[C@H]([C@H](C1)CO)CN(CCO)C
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)c1cccc(c1)c1ccc(cc1)F)C
• InChI: InChI=1S/C22H27FN2O3/c1-24(9-10-26)12-19-13-25(14-20(19)15-27)22(28)18-4-2-3-17(11-18)16-5-7-21(23)8-6-16/h2-8,11,19-20,26-27H,9-10,12-15H2,1H3/t19-,20-/m1/s1
• InChIKey: YAIOKASZYQKASD-WOJBJXKFSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[(3R,4R)-1-[3-(4-fluorophenyl)benzoyl]-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}(methyl)amino)ethan-1-ol
• IUPAC传统名: 2-({[(3R,4R)-1-[3-(4-fluorophenyl)benzoyl]-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}(methyl)amino)ethanol
• 别名: 2-[{[(3R*,4R*)-1-[(4'-fluorobiphenyl-3-yl)carbonyl]-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}(methyl)amino]ethanol

理论计算性质

JChem

• Acid pKa: 15.195634
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.7742453
• LogD (pH = 7.4): -0.17957
• Log P: 1.4253094
• 摩尔折射率: 108.4455 cm^3
• 极化性: 42.36026 Å^3
• 极化表面积: 64.01 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: 2
• Log P: 0.7
• LOG S: -2.62
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 7