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

• ChemBase编号: 563698
• 分子式: C17H25FN2O2
• 平均质量: 308.3910032
• 单一同位素质量: 308.19000627
• SMILES: N1(C(=O)Cc2c(F)cccc2)C[C@H]([C@H](C1)CO)CN(CC)C
• Canonical SMILES: CCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)Cc1ccccc1F)C
• InChI: InChI=1S/C17H25FN2O2/c1-3-19(2)9-14-10-20(11-15(14)12-21)17(22)8-13-6-4-5-7-16(13)18/h4-7,14-15,21H,3,8-12H2,1-2H3/t14-,15-/m1/s1
• InChIKey: VHCROQXZNUDNRP-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-3-{[ethyl(methyl)amino]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]-2-(2-fluorophenyl)ethan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-{[ethyl(methyl)amino]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]-2-(2-fluorophenyl)ethanone
• 别名: {(3R*,4R*)-4-{[ethyl(methyl)amino]methyl}-1-[(2-fluorophenyl)acetyl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.41734
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.5745766
• LogD (pH = 7.4): -1.2733699
• Log P: 0.8051594
• 摩尔折射率: 85.817 cm^3
• 极化性: 32.87198 Å^3
• 极化表面积: 43.78 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: 0.98
• LOG S: -2.29
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 6