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

• ChemBase编号: 740367
• 分子式: C15H20ClFN2O2
• 平均质量: 314.7829032
• 单一同位素质量: 314.11973379
• SMILES: N1(C(=O)COc2cc(c(cc2)F)Cl)C[C@@H]([C@H](C1)N)CCC
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1N)C(=O)COc1ccc(c(c1)Cl)F
• InChI: InChI=1S/C15H20ClFN2O2/c1-2-3-10-7-19(8-14(10)18)15(20)9-21-11-4-5-13(17)12(16)6-11/h4-6,10,14H,2-3,7-9,18H2,1H3/t10-,14-/m0/s1
• InChIKey: WLDZDECZORVRJU-HZMBPMFUSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4S)-3-amino-4-propylpyrrolidin-1-yl]-2-(3-chloro-4-fluorophenoxy)ethan-1-one
• IUPAC传统名: 1-[(3R,4S)-3-amino-4-propylpyrrolidin-1-yl]-2-(3-chloro-4-fluorophenoxy)ethanone
• 别名: (3R*,4S*)-1-[(3-chloro-4-fluorophenoxy)acetyl]-4-propylpyrrolidin-3-amine

理论计算性质

JChem

• Acid pKa: 16.569172
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.7795759
• LogD (pH = 7.4): 0.21818559
• Log P: 2.200393
• 摩尔折射率: 79.3774 cm^3
• 极化性: 31.1997 Å^3
• 极化表面积: 55.56 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: 3
• 质子供体: 1
• Log P: 2.91
• LOG S: -3.98
• 极化表面积: 55.56 Å^2
• 可自由旋转的化学键: 5