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

• ChemBase ID: 753912
• Molecular Formular: C15H20ClFN2O
• Molecular Mass: 298.7835032
• Monoisotopic Mass: 298.12481917
• SMILES: N1(C(=O)Cc2c(cc(cc2)F)Cl)C[C@@H]([C@H](C1)N)CCC
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1N)C(=O)Cc1ccc(cc1Cl)F
• InChI: InChI=1S/C15H20ClFN2O/c1-2-3-11-8-19(9-14(11)18)15(20)6-10-4-5-12(17)7-13(10)16/h4-5,7,11,14H,2-3,6,8-9,18H2,1H3/t11-,14-/m0/s1
• InChIKey: PDNWVDZTKBLJBD-FZMZJTMJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3R,4S)-3-amino-4-propylpyrrolidin-1-yl]-2-(2-chloro-4-fluorophenyl)ethan-1-one
• IUPAC Traditional name: 1-[(3R,4S)-3-amino-4-propylpyrrolidin-1-yl]-2-(2-chloro-4-fluorophenyl)ethanone
• Synonyms: (3R*,4S*)-1-[(2-chloro-4-fluorophenyl)acetyl]-4-propylpyrrolidin-3-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.4621441
• LogD (pH = 7.4): 0.53558683
• Log P: 2.5178292
• Molar Refractivity: 78.1372 cm^3
• Polarizability: 30.461376 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.42
• LOG S: -3.45
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 4