1-[(3R,4S)-3-amino-4-propylpyrrolidin-1-yl]-2-[2-(trifluoromethyl)phenyl]ethan-1-one

• ChemBase编号: 501943
• 分子式: C16H21F3N2O
• 平均质量: 314.3459496
• 单一同位素质量: 314.16059796
• SMILES: N1(C(=O)Cc2c(C(F)(F)F)cccc2)C[C@@H]([C@H](C1)N)CCC
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1N)C(=O)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C16H21F3N2O/c1-2-5-12-9-21(10-14(12)20)15(22)8-11-6-3-4-7-13(11)16(17,18)19/h3-4,6-7,12,14H,2,5,8-10,20H2,1H3/t12-,14-/m0/s1
• InChIKey: DWZBORLRMYFSGW-JSGCOSHPSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4S)-3-amino-4-propylpyrrolidin-1-yl]-2-[2-(trifluoromethyl)phenyl]ethan-1-one
• IUPAC传统名: 1-[(3R,4S)-3-amino-4-propylpyrrolidin-1-yl]-2-[2-(trifluoromethyl)phenyl]ethanone
• 别名: (3R*,4S*)-4-propyl-1-{[2-(trifluoromethyl)phenyl]acetyl}pyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.33104226
• LogD (pH = 7.4): 0.6666887
• Log P: 2.648931
• 摩尔折射率: 79.0897 cm^3
• 极化性: 29.935211 Å^3
• 极化表面积: 46.33 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.79
• LOG S: -3.88
• 极化表面积: 46.33 Å^2
• 可自由旋转的化学键: 5