(3R,4S)-1-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-4-propylpyrrolidin-3-amine

• ChemBase ID: 736617
• Molecular Formular: C16H20FN3S
• Molecular Mass: 305.4135032
• Monoisotopic Mass: 305.13619688
• SMILES: c1(nc(cs1)c1ccc(cc1)F)N1C[C@@H]([C@H](C1)N)CCC
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1N)c1scc(n1)c1ccc(cc1)F
• InChI: InChI=1S/C16H20FN3S/c1-2-3-12-8-20(9-14(12)18)16-19-15(10-21-16)11-4-6-13(17)7-5-11/h4-7,10,12,14H,2-3,8-9,18H2,1H3/t12-,14-/m0/s1
• InChIKey: VFDMSXRQIQEPEG-JSGCOSHPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4S)-1-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-4-propylpyrrolidin-3-amine
• IUPAC Traditional name: (3R,4S)-1-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-4-propylpyrrolidin-3-amine
• Synonyms: (3R*,4S*)-1-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-4-propylpyrrolidin-3-amine

CALCULATED PROPERTIES

JChem

• Log P: 4.119789
• Molar Refractivity: 84.2837 cm^3
• Polarizability: 33.513702 Å^3
• Polar Surface Area: 42.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.106079
• LogD (pH = 7.4): 1.7543162

供应商提供(Chembridge)

• Log P: 2.77
• LOG S: -2.79
• Polar Surface Area: 42.15 Å^2
• Rotatable Bonds: 4
• H Acceptors: 2
• H Donor: 1