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

• ChemBase编号: 645755
• 分子式: C22H27FN2O2
• 平均质量: 370.4603832
• 单一同位素质量: 370.20565633
• SMILES: N1(C(=O)CN(Cc2c(F)cccc2)C)CC(Cc2cc(CO)ccc2)CC1
• Canonical SMILES: OCc1cccc(c1)CC1CCN(C1)C(=O)CN(Cc1ccccc1F)C
• InChI: InChI=1S/C22H27FN2O2/c1-24(14-20-7-2-3-8-21(20)23)15-22(27)25-10-9-18(13-25)11-17-5-4-6-19(12-17)16-26/h2-8,12,18,26H,9-11,13-16H2,1H3
• InChIKey: JBZDOPNESAFYJK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.001338
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8923624
• LogD (pH = 7.4): 2.7241626
• Log P: 2.7575305
• 摩尔折射率: 106.0418 cm^3
• 极化性: 40.60273 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