(2S,4R)-N-ethyl-4-(4-fluorobenzamido)-1-(1H-imidazol-4-ylmethyl)pyrrolidine-2-carboxamide

• ChemBase ID: 764978
• Molecular Formular: C18H22FN5O2
• Molecular Mass: 359.3979832
• Monoisotopic Mass: 359.17575319
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](NC(=O)c2ccc(cc2)F)C1)Cc1nc[nH]c1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1Cc1c[nH]cn1)NC(=O)c1ccc(cc1)F
• InChI: InChI=1S/C18H22FN5O2/c1-2-21-18(26)16-7-14(9-24(16)10-15-8-20-11-22-15)23-17(25)12-3-5-13(19)6-4-12/h3-6,8,11,14,16H,2,7,9-10H2,1H3,(H,20,22)(H,21,26)(H,23,25)/t14-,16+/m1/s1
• InChIKey: QDVSHXQSVWASIH-ZBFHGGJFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-N-ethyl-4-(4-fluorobenzamido)-1-(1H-imidazol-4-ylmethyl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-N-ethyl-4-(4-fluorobenzamido)-1-(1H-imidazol-4-ylmethyl)pyrrolidine-2-carboxamide
• Synonyms: (4R)-N-ethyl-4-[(4-fluorobenzoyl)amino]-1-(1H-imidazol-4-ylmethyl)-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.896495
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.41472507
• LogD (pH = 7.4): 0.27678046
• Log P: 0.3080665
• Molar Refractivity: 95.1778 cm^3
• Polarizability: 36.02291 Å^3
• Polar Surface Area: 90.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.11
• LOG S: -3.04
• Polar Surface Area: 90.12 Å^2
• Rotatable Bonds: 6