(2S,4S)-N-ethyl-1-(1H-pyrrole-3-carbonyl)-4-(3,3,3-trifluoropropanamido)pyrrolidine-2-carboxamide

• ChemBase ID: 781503
• Molecular Formular: C15H19F3N4O3
• Molecular Mass: 360.3315696
• Monoisotopic Mass: 360.14092515
• SMILES: N1(C(=O)c2c[nH]cc2)[C@H](C(=O)NCC)C[C@@H](C1)NC(=O)CC(F)(F)F
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C(=O)c1cc[nH]c1)NC(=O)CC(F)(F)F
• InChI: InChI=1S/C15H19F3N4O3/c1-2-20-13(24)11-5-10(21-12(23)6-15(16,17)18)8-22(11)14(25)9-3-4-19-7-9/h3-4,7,10-11,19H,2,5-6,8H2,1H3,(H,20,24)(H,21,23)/t10-,11-/m0/s1
• InChIKey: IHJJSCHGNYAXFG-QWRGUYRKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-N-ethyl-1-(1H-pyrrole-3-carbonyl)-4-(3,3,3-trifluoropropanamido)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-N-ethyl-1-(1H-pyrrole-3-carbonyl)-4-(3,3,3-trifluoropropanamido)pyrrolidine-2-carboxamide
• Synonyms: (4S)-N-ethyl-1-(1H-pyrrol-3-ylcarbonyl)-4-[(3,3,3-trifluoropropanoyl)amino]-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.763846
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.15037134
• LogD (pH = 7.4): -0.15054974
• Log P: -0.15036905
• Molar Refractivity: 82.5056 cm^3
• Polarizability: 30.53286 Å^3
• Polar Surface Area: 94.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: -1.76
• LOG S: -1.63
• Polar Surface Area: 94.3 Å^2
• Rotatable Bonds: 6