(3R,4S)-1-(3-chloro-2-fluorobenzoyl)-4-propylpyrrolidin-3-amine

• ChemBase ID: 410837
• Molecular Formular: C14H18ClFN2O
• Molecular Mass: 284.7569232
• Monoisotopic Mass: 284.10916911
• SMILES: N1(C(=O)c2c(c(Cl)ccc2)F)C[C@@H]([C@H](C1)N)CCC
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1N)C(=O)c1cccc(c1F)Cl
• InChI: InChI=1S/C14H18ClFN2O/c1-2-4-9-7-18(8-12(9)17)14(19)10-5-3-6-11(15)13(10)16/h3,5-6,9,12H,2,4,7-8,17H2,1H3/t9-,12-/m0/s1
• InChIKey: NRPGUKYYKBMHPQ-CABZTGNLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4S)-1-(3-chloro-2-fluorobenzoyl)-4-propylpyrrolidin-3-amine
• IUPAC Traditional name: (3R,4S)-1-(3-chloro-2-fluorobenzoyl)-4-propylpyrrolidin-3-amine
• Synonyms: (3R*,4S*)-1-(3-chloro-2-fluorobenzoyl)-4-propyl-3-pyrrolidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.44226763
• LogD (pH = 7.4): 0.5557493
• Log P: 2.5376637
• Molar Refractivity: 74.0858 cm^3
• Polarizability: 28.4443 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: 1.75
• LOG S: -2.77
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 3