1-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethan-1-one

• ChemBase编号: 787210
• 分子式: C17H23F3N2O2
• 平均质量: 344.3719296
• 单一同位素质量: 344.17116265
• SMILES: N1(C(=O)Cc2cc(C(F)(F)F)ccc2)C[C@H]([C@H](C1)CO)CN(C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN(C)C)C(=O)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C17H23F3N2O2/c1-21(2)8-13-9-22(10-14(13)11-23)16(24)7-12-4-3-5-15(6-12)17(18,19)20/h3-6,13-14,23H,7-11H2,1-2H3/t13-,14-/m1/s1
• InChIKey: SBQPWJKVBHMYHT-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone
• 别名: ((3R*,4R*)-4-[(dimethylamino)methyl]-1-{[3-(trifluoromethyl)phenyl]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): -2.109948
• LogD (pH = 7.4): -0.6272136
• Log P: 1.183498
• 摩尔折射率: 86.8257 cm^3
• 极化性: 32.43903 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: 0.97
• LOG S: -2.54
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 6