(2S,4R)-4-amino-N-ethyl-1-[4-(trifluoromethyl)benzenesulfonyl]pyrrolidine-2-carboxamide

• ChemBase ID: 818188
• Molecular Formular: C14H18F3N3O3S
• Molecular Mass: 365.3712296
• Monoisotopic Mass: 365.10209711
• SMILES: S(=O)(=O)(N1[C@H](C(=O)NCC)C[C@H](C1)N)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1S(=O)(=O)c1ccc(cc1)C(F)(F)F)N
• InChI: InChI=1S/C14H18F3N3O3S/c1-2-19-13(21)12-7-10(18)8-20(12)24(22,23)11-5-3-9(4-6-11)14(15,16)17/h3-6,10,12H,2,7-8,18H2,1H3,(H,19,21)/t10-,12+/m1/s1
• InChIKey: UFDQUEWKYIVAQU-PWSUYJOCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-amino-N-ethyl-1-[4-(trifluoromethyl)benzenesulfonyl]pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-amino-N-ethyl-1-[4-(trifluoromethyl)benzenesulfonyl]pyrrolidine-2-carboxamide
• Synonyms: (4R)-4-amino-N-ethyl-1-{[4-(trifluoromethyl)phenyl]sulfonyl}-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.288038
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.4147956
• LogD (pH = 7.4): -1.1917734
• Log P: 0.51917624
• Molar Refractivity: 81.7968 cm^3
• Polarizability: 31.772303 Å^3
• Polar Surface Area: 92.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.07
• LOG S: -2.78
• Polar Surface Area: 92.5 Å^2
• Rotatable Bonds: 3