(3S,4R)-N,N-dimethyl-4-propyl-1-[2-(trifluoromethyl)benzenesulfonyl]pyrrolidin-3-amine

• ChemBase ID: 728858
• Molecular Formular: C16H23F3N2O2S
• Molecular Mass: 364.4262296
• Monoisotopic Mass: 364.14323365
• SMILES: S(=O)(=O)(N1C[C@H]([C@@H](C1)CCC)N(C)C)c1c(C(F)(F)F)cccc1
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1N(C)C)S(=O)(=O)c1ccccc1C(F)(F)F
• InChI: InChI=1S/C16H23F3N2O2S/c1-4-7-12-10-21(11-14(12)20(2)3)24(22,23)15-9-6-5-8-13(15)16(17,18)19/h5-6,8-9,12,14H,4,7,10-11H2,1-3H3/t12-,14-/m1/s1
• InChIKey: FJXIUDMJRGELEX-TZMCWYRMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-N,N-dimethyl-4-propyl-1-[2-(trifluoromethyl)benzenesulfonyl]pyrrolidin-3-amine
• IUPAC Traditional name: (3S,4R)-N,N-dimethyl-4-propyl-1-[2-(trifluoromethyl)benzenesulfonyl]pyrrolidin-3-amine
• Synonyms: (3S*,4R*)-N,N-dimethyl-4-propyl-1-{[2-(trifluoromethyl)phenyl]sulfonyl}-3-pyrrolidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.5912821
• LogD (pH = 7.4): 2.3653755
• Log P: 3.2397845
• Molar Refractivity: 88.1871 cm^3
• Polarizability: 34.065758 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.04
• LOG S: -4.3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 5