(2S,4R)-4-(5-chloro-2-fluorobenzamido)-1-(1H-imidazol-4-ylmethyl)-N-methylpyrrolidine-2-carboxamide

• ChemBase ID: 321814
• Molecular Formular: C17H19ClFN5O2
• Molecular Mass: 379.8164632
• Monoisotopic Mass: 379.12113077
• SMILES: N1([C@H](C(=O)NC)C[C@@H](NC(=O)c2c(ccc(c2)Cl)F)C1)Cc1nc[nH]c1
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1Cc1c[nH]cn1)NC(=O)c1cc(Cl)ccc1F
• InChI: InChI=1S/C17H19ClFN5O2/c1-20-17(26)15-5-11(7-24(15)8-12-6-21-9-22-12)23-16(25)13-4-10(18)2-3-14(13)19/h2-4,6,9,11,15H,5,7-8H2,1H3,(H,20,26)(H,21,22)(H,23,25)/t11-,15+/m1/s1
• InChIKey: FEHLHJZIJQFQIU-ABAIWWIYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-(5-chloro-2-fluorobenzamido)-1-(1H-imidazol-4-ylmethyl)-N-methylpyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-(5-chloro-2-fluorobenzamido)-1-(1H-imidazol-4-ylmethyl)-N-methylpyrrolidine-2-carboxamide
• Synonyms: (4R)-4-[(5-chloro-2-fluorobenzoyl)amino]-1-(1H-imidazol-4-ylmethyl)-N-methyl-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.605073
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.14137842
• LogD (pH = 7.4): 0.52545637
• Log P: 0.5553032
• Molar Refractivity: 95.234 cm^3
• Polarizability: 36.123928 Å^3
• Polar Surface Area: 90.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.95
• LOG S: -2.47
• Polar Surface Area: 90.12 Å^2
• Rotatable Bonds: 5