(2S,4S)-N-ethyl-1-[(5-methylfuran-2-yl)methyl]-4-(3,3,3-trifluoropropanamido)pyrrolidine-2-carboxamide

• ChemBase ID: 528243
• Molecular Formular: C16H22F3N3O3
• Molecular Mass: 361.3593896
• Monoisotopic Mass: 361.16132624
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)NC(=O)CC(F)(F)F)Cc1oc(cc1)C
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1ccc(o1)C)NC(=O)CC(F)(F)F
• InChI: InChI=1S/C16H22F3N3O3/c1-3-20-15(24)13-6-11(21-14(23)7-16(17,18)19)8-22(13)9-12-5-4-10(2)25-12/h4-5,11,13H,3,6-9H2,1-2H3,(H,20,24)(H,21,23)/t11-,13-/m0/s1
• InChIKey: JGJOWAISXACQGM-AAEUAGOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-N-ethyl-1-[(5-methylfuran-2-yl)methyl]-4-(3,3,3-trifluoropropanamido)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-N-ethyl-1-[(5-methylfuran-2-yl)methyl]-4-(3,3,3-trifluoropropanamido)pyrrolidine-2-carboxamide
• Synonyms: (4S)-N-ethyl-1-[(5-methyl-2-furyl)methyl]-4-[(3,3,3-trifluoropropanoyl)amino]-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.725681
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.35705325
• LogD (pH = 7.4): 0.6195421
• Log P: 0.67295915
• Molar Refractivity: 84.9583 cm^3
• Polarizability: 31.86838 Å^3
• Polar Surface Area: 74.58 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.79
• LOG S: -2.51
• Polar Surface Area: 74.58 Å^2
• Rotatable Bonds: 7