(3R,4S)-1-(4-chloro-3-fluorobenzoyl)-4-propylpyrrolidin-3-amine

• ChemBase ID: 819158
• Molecular Formular: C14H18ClFN2O
• Molecular Mass: 284.7569232
• Monoisotopic Mass: 284.10916911
• SMILES: N1(C(=O)c2cc(c(cc2)Cl)F)C[C@@H]([C@H](C1)N)CCC
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1N)C(=O)c1ccc(c(c1)F)Cl
• InChI: InChI=1S/C14H18ClFN2O/c1-2-3-10-7-18(8-13(10)17)14(19)9-4-5-11(15)12(16)6-9/h4-6,10,13H,2-3,7-8,17H2,1H3/t10-,13-/m0/s1
• InChIKey: CJQAEPLCLMFOEQ-GWCFXTLKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4S)-1-(4-chloro-3-fluorobenzoyl)-4-propylpyrrolidin-3-amine
• IUPAC Traditional name: (3R,4S)-1-(4-chloro-3-fluorobenzoyl)-4-propylpyrrolidin-3-amine
• Synonyms: (3R*,4S*)-1-(4-chloro-3-fluorobenzoyl)-4-propylpyrrolidin-3-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.44226772
• LogD (pH = 7.4): 0.55574894
• Log P: 2.5376637
• Molar Refractivity: 74.0858 cm^3
• Polarizability: 28.444849 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.34
• LOG S: -3.27
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 3