(2S,4R)-4-amino-N-methyl-1-{[5-(1-methyl-1H-1,3-benzodiazol-2-yl)furan-2-yl]methyl}pyrrolidine-2-carboxamide

• ChemBase ID: 548493
• Molecular Formular: C19H23N5O2
• Molecular Mass: 353.41822
• Monoisotopic Mass: 353.185175
• SMILES: c1(nc2c(n1C)cccc2)c1oc(CN2[C@H](C(=O)NC)C[C@H](C2)N)cc1
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1Cc1ccc(o1)c1nc2c(n1C)cccc2)N
• InChI: InChI=1S/C19H23N5O2/c1-21-19(25)16-9-12(20)10-24(16)11-13-7-8-17(26-13)18-22-14-5-3-4-6-15(14)23(18)2/h3-8,12,16H,9-11,20H2,1-2H3,(H,21,25)/t12-,16+/m1/s1
• InChIKey: ILMZSOCUSBMUBT-WBMJQRKESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-amino-N-methyl-1-{[5-(1-methyl-1H-1,3-benzodiazol-2-yl)furan-2-yl]methyl}pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-amino-N-methyl-1-{[5-(1-methyl-1,3-benzodiazol-2-yl)furan-2-yl]methyl}pyrrolidine-2-carboxamide
• Synonyms: (2S,4R)-4-amino-N-methyl-1-{[5-(1-methyl-1H-benzimidazol-2-yl)-2-furyl]methyl}pyrrolidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.333833
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.400415
• LogD (pH = 7.4): -1.2529539
• Log P: 0.68748593
• Molar Refractivity: 108.8431 cm^3
• Polarizability: 39.97787 Å^3
• Polar Surface Area: 89.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.46
• LOG S: -3.02
• Polar Surface Area: 89.32 Å^2
• Rotatable Bonds: 4