2-{[(4-fluorophenyl)methyl](methyl)amino}-1-(3-{[4-(hydroxymethyl)phenyl]methyl}pyrrolidin-1-yl)ethan-1-one

• ChemBase编号: 572584
• 分子式: C22H27FN2O2
• 平均质量: 370.4603832
• 单一同位素质量: 370.20565633
• SMILES: N1(C(=O)CN(Cc2ccc(F)cc2)C)CC(Cc2ccc(cc2)CO)CC1
• Canonical SMILES: OCc1ccc(cc1)CC1CCN(C1)C(=O)CN(Cc1ccc(cc1)F)C
• InChI: InChI=1S/C22H27FN2O2/c1-24(13-18-6-8-21(23)9-7-18)15-22(27)25-11-10-20(14-25)12-17-2-4-19(16-26)5-3-17/h2-9,20,26H,10-16H2,1H3
• InChIKey: CFOYXAHIVOGGQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(4-fluorophenyl)methyl](methyl)amino}-1-(3-{[4-(hydroxymethyl)phenyl]methyl}pyrrolidin-1-yl)ethan-1-one
• IUPAC传统名: 2-{[(4-fluorophenyl)methyl](methyl)amino}-1-(3-{[4-(hydroxymethyl)phenyl]methyl}pyrrolidin-1-yl)ethanone
• 别名: [4-({1-[N-(4-fluorobenzyl)-N-methylglycyl]pyrrolidin-3-yl}methyl)phenyl]methanol

理论计算性质

JChem

• Acid pKa: 15.010259
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1912019
• LogD (pH = 7.4): 2.5942795
• Log P: 2.7575305
• 摩尔折射率: 106.0418 cm^3
• 极化性: 40.60288 Å^3
• 极化表面积: 43.78 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: 3
• 质子供体: 1
• Log P: 3.14
• LOG S: -4.58
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 7