(2S,4S)-N-ethyl-4-(2-phenylbenzamido)-1-(prop-2-en-1-yl)pyrrolidine-2-carboxamide

• ChemBase ID: 600241
• Molecular Formular: C23H27N3O2
• Molecular Mass: 377.47938
• Monoisotopic Mass: 377.21032712
• SMILES: N1([C@H](C(=O)NCC)C[C@H](NC(=O)c2c(c3ccccc3)cccc2)C1)CC=C
• Canonical SMILES: C=CCN1C[C@H](C[C@H]1C(=O)NCC)NC(=O)c1ccccc1c1ccccc1
• InChI: InChI=1S/C23H27N3O2/c1-3-14-26-16-18(15-21(26)23(28)24-4-2)25-22(27)20-13-9-8-12-19(20)17-10-6-5-7-11-17/h3,5-13,18,21H,1,4,14-16H2,2H3,(H,24,28)(H,25,27)/t18-,21-/m0/s1
• InChIKey: JIZATTHTGVMIFV-RXVVDRJESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-N-ethyl-4-(2-phenylbenzamido)-1-(prop-2-en-1-yl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-N-ethyl-4-(2-phenylbenzamido)-1-(prop-2-en-1-yl)pyrrolidine-2-carboxamide
• Synonyms: (4S)-1-allyl-4-[(biphenyl-2-ylcarbonyl)amino]-N-ethyl-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.219886
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.844031
• LogD (pH = 7.4): 2.808207
• Log P: 2.8563647
• Molar Refractivity: 112.2151 cm^3
• Polarizability: 44.323944 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.24
• LOG S: -3.87
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 7