(2S,4R)-1-(1H-imidazol-4-ylmethyl)-N-methyl-4-(2-phenoxyacetamido)pyrrolidine-2-carboxamide

• ChemBase ID: 380576
• Molecular Formular: C18H23N5O3
• Molecular Mass: 357.40692
• Monoisotopic Mass: 357.18008962
• SMILES: N1([C@H](C(=O)NC)C[C@H](C1)NC(=O)COc1ccccc1)Cc1nc[nH]c1
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1Cc1c[nH]cn1)NC(=O)COc1ccccc1
• InChI: InChI=1S/C18H23N5O3/c1-19-18(25)16-7-13(9-23(16)10-14-8-20-12-21-14)22-17(24)11-26-15-5-3-2-4-6-15/h2-6,8,12-13,16H,7,9-11H2,1H3,(H,19,25)(H,20,21)(H,22,24)/t13-,16+/m1/s1
• InChIKey: ZUODIMQABVBDKD-CJNGLKHVSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.875569
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.2517816
• LogD (pH = 7.4): -0.5600161
• Log P: -0.52871424
• Molar Refractivity: 95.5044 cm^3
• Polarizability: 37.226913 Å^3
• Polar Surface Area: 99.35 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.97
• LOG S: -2.29
• Polar Surface Area: 99.35 Å^2
• Rotatable Bonds: 7