(3R,4S)-4-propyl-1-[4-(trifluoromethyl)benzenesulfonyl]pyrrolidin-3-amine

• ChemBase ID: 567696
• Molecular Formular: C14H19F3N2O2S
• Molecular Mass: 336.3730696
• Monoisotopic Mass: 336.11193352
• SMILES: S(=O)(=O)(N1C[C@@H]([C@H](C1)CCC)N)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1N)S(=O)(=O)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C14H19F3N2O2S/c1-2-3-10-8-19(9-13(10)18)22(20,21)12-6-4-11(5-7-12)14(15,16)17/h4-7,10,13H,2-3,8-9,18H2,1H3/t10-,13-/m0/s1
• InChIKey: VCDARCVMRLXZME-GWCFXTLKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4S)-4-propyl-1-[4-(trifluoromethyl)benzenesulfonyl]pyrrolidin-3-amine
• IUPAC Traditional name: (3R,4S)-4-propyl-1-[4-(trifluoromethyl)benzenesulfonyl]pyrrolidin-3-amine
• Synonyms: (3R*,4S*)-4-propyl-1-{[4-(trifluoromethyl)phenyl]sulfonyl}pyrrolidin-3-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.5523979
• LogD (pH = 7.4): 0.46799567
• Log P: 2.4241562
• Molar Refractivity: 78.1178 cm^3
• Polarizability: 30.431698 Å^3
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.31
• LOG S: -3.47
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 4