(2S)-1-[(5-methoxy-4-oxo-4H-pyran-2-yl)methyl]-N-[3-(1H-pyrazol-1-yl)phenyl]pyrrolidine-2-carboxamide

• ChemBase ID: 325192
• Molecular Formular: C21H22N4O4
• Molecular Mass: 394.42378
• Monoisotopic Mass: 394.1641052
• SMILES: N1([C@H](C(=O)Nc2cc(n3nccc3)ccc2)CCC1)Cc1cc(=O)c(co1)OC
• Canonical SMILES: COc1coc(cc1=O)CN1CCC[C@H]1C(=O)Nc1cccc(c1)n1cccn1
• InChI: InChI=1S/C21H22N4O4/c1-28-20-14-29-17(12-19(20)26)13-24-9-3-7-18(24)21(27)23-15-5-2-6-16(11-15)25-10-4-8-22-25/h2,4-6,8,10-12,14,18H,3,7,9,13H2,1H3,(H,23,27)/t18-/m0/s1
• InChIKey: MKADTEKAUDILMB-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1-[(5-methoxy-4-oxo-4H-pyran-2-yl)methyl]-N-[3-(1H-pyrazol-1-yl)phenyl]pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S)-1-[(5-methoxy-4-oxopyran-2-yl)methyl]-N-[3-(pyrazol-1-yl)phenyl]pyrrolidine-2-carboxamide
• Synonyms: 1-[(5-methoxy-4-oxo-4H-pyran-2-yl)methyl]-N-[3-(1H-pyrazol-1-yl)phenyl]-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.167634
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.4689837
• LogD (pH = 7.4): 1.9264776
• Log P: 1.9369494
• Molar Refractivity: 111.7536 cm^3
• Polarizability: 41.752327 Å^3
• Polar Surface Area: 85.69 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.71
• LOG S: -2.68
• Polar Surface Area: 89.6 Å^2
• Rotatable Bonds: 6