(2S,4S)-N-ethyl-1-(1H-imidazol-2-ylmethyl)-4-[5-(methoxymethyl)furan-2-amido]pyrrolidine-2-carboxamide

• ChemBase ID: 791222
• Molecular Formular: C18H25N5O4
• Molecular Mass: 375.4222
• Monoisotopic Mass: 375.19065431
• SMILES: N1([C@H](C(=O)NCC)C[C@H](NC(=O)c2oc(cc2)COC)C1)Cc1ncc[nH]1
• Canonical SMILES: COCc1ccc(o1)C(=O)N[C@@H]1CN([C@@H](C1)C(=O)NCC)Cc1ncc[nH]1
• InChI: InChI=1S/C18H25N5O4/c1-3-19-17(24)14-8-12(9-23(14)10-16-20-6-7-21-16)22-18(25)15-5-4-13(27-15)11-26-2/h4-7,12,14H,3,8-11H2,1-2H3,(H,19,24)(H,20,21)(H,22,25)/t12-,14-/m0/s1
• InChIKey: HRODRUHXVWEHBF-JSGCOSHPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-N-ethyl-1-(1H-imidazol-2-ylmethyl)-4-[5-(methoxymethyl)furan-2-amido]pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-N-ethyl-1-(1H-imidazol-2-ylmethyl)-4-[5-(methoxymethyl)furan-2-amido]pyrrolidine-2-carboxamide
• Synonyms: (4S)-N-ethyl-1-(1H-imidazol-2-ylmethyl)-4-{[5-(methoxymethyl)-2-furoyl]amino}-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.595359
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.6349826
• LogD (pH = 7.4): -1.0128131
• Log P: -0.98691636
• Molar Refractivity: 98.6461 cm^3
• Polarizability: 37.634262 Å^3
• Polar Surface Area: 112.49 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: -1.02
• LOG S: -2.38
• Polar Surface Area: 112.49 Å^2
• Rotatable Bonds: 8