(2S,4R)-4-(3-chlorobenzamido)-N-ethyl-1-(1H-imidazol-2-ylmethyl)pyrrolidine-2-carboxamide

• ChemBase ID: 484511
• Molecular Formular: C18H22ClN5O2
• Molecular Mass: 375.85258
• Monoisotopic Mass: 375.14620265
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](NC(=O)c2cc(Cl)ccc2)C1)Cc1ncc[nH]1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1Cc1ncc[nH]1)NC(=O)c1cccc(c1)Cl
• InChI: InChI=1S/C18H22ClN5O2/c1-2-20-18(26)15-9-14(10-24(15)11-16-21-6-7-22-16)23-17(25)12-4-3-5-13(19)8-12/h3-8,14-15H,2,9-11H2,1H3,(H,20,26)(H,21,22)(H,23,25)/t14-,15+/m1/s1
• InChIKey: OMAVJTYYTHJQJP-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-(3-chlorobenzamido)-N-ethyl-1-(1H-imidazol-2-ylmethyl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-(3-chlorobenzamido)-N-ethyl-1-(1H-imidazol-2-ylmethyl)pyrrolidine-2-carboxamide
• Synonyms: (4R)-4-[(3-chlorobenzoyl)amino]-N-ethyl-1-(1H-imidazol-2-ylmethyl)-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.607737
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.10286328
• LogD (pH = 7.4): 0.73468286
• Log P: 0.7611038
• Molar Refractivity: 99.6154 cm^3
• Polarizability: 38.215153 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: 0.83
• LOG S: -2.65
• Polar Surface Area: 90.12 Å^2
• Rotatable Bonds: 6