(2S,4S)-4-cyclobutaneamido-N-ethyl-1-(2-fluorobenzoyl)pyrrolidine-2-carboxamide

• ChemBase ID: 415435
• Molecular Formular: C19H24FN3O3
• Molecular Mass: 361.4105632
• Monoisotopic Mass: 361.18016986
• SMILES: N1(C(=O)c2c(F)cccc2)[C@H](C(=O)NCC)C[C@H](NC(=O)C2CCC2)C1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C(=O)c1ccccc1F)NC(=O)C1CCC1
• InChI: InChI=1S/C19H24FN3O3/c1-2-21-18(25)16-10-13(22-17(24)12-6-5-7-12)11-23(16)19(26)14-8-3-4-9-15(14)20/h3-4,8-9,12-13,16H,2,5-7,10-11H2,1H3,(H,21,25)(H,22,24)/t13-,16-/m0/s1
• InChIKey: PPBDOJHTCCTYOT-BBRMVZONSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-cyclobutaneamido-N-ethyl-1-(2-fluorobenzoyl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-4-cyclobutaneamido-N-ethyl-1-(2-fluorobenzoyl)pyrrolidine-2-carboxamide
• Synonyms: (4S)-4-[(cyclobutylcarbonyl)amino]-N-ethyl-1-(2-fluorobenzoyl)-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.361934
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.0718505
• LogD (pH = 7.4): 1.0718507
• Log P: 1.0718508
• Molar Refractivity: 94.404 cm^3
• Polarizability: 35.959312 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: -1.04
• LOG S: -2.26
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 5