1-[(3R,4S)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]-4,4,4-trifluorobutan-1-one

• ChemBase编号: 819913
• 分子式: C13H23F3N2O
• 平均质量: 280.3297296
• 单一同位素质量: 280.17624803
• SMILES: N1(C[C@@H]([C@H](C1)CCC)N(C)C)C(=O)CCC(F)(F)F
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1N(C)C)C(=O)CCC(F)(F)F
• InChI: InChI=1S/C13H23F3N2O/c1-4-5-10-8-18(9-11(10)17(2)3)12(19)6-7-13(14,15)16/h10-11H,4-9H2,1-3H3/t10-,11-/m0/s1
• InChIKey: NWXQUGWICBMDDA-QWRGUYRKSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4S)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]-4,4,4-trifluorobutan-1-one
• IUPAC传统名: 1-[(3R,4S)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]-4,4,4-trifluorobutan-1-one
• 别名: (3R*,4S*)-N,N-dimethyl-4-propyl-1-(4,4,4-trifluorobutanoyl)-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -1.1390035
• LogD (pH = 7.4): 0.42890346
• Log P: 2.0876372
• 摩尔折射率: 68.4746 cm^3
• 极化性: 25.958538 Å^3
• 极化表面积: 23.55 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: 2
• 质子供体: 0
• Log P: 2.11
• LOG S: -3.05
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 6