methyl (2S,4S)-1-[(4-methoxy-2,5-dimethylphenyl)methyl]-4-[4-(1H-pyrazol-1-yl)benzamido]pyrrolidine-2-carboxylate

• ChemBase ID: 830319
• Molecular Formular: C26H30N4O4
• Molecular Mass: 462.5408
• Monoisotopic Mass: 462.22670546
• SMILES: N1([C@H](C(=O)OC)C[C@H](NC(=O)c2ccc(n3nccc3)cc2)C1)Cc1cc(c(cc1C)OC)C
• Canonical SMILES: COC(=O)[C@@H]1C[C@@H](CN1Cc1cc(C)c(cc1C)OC)NC(=O)c1ccc(cc1)n1cccn1
• InChI: InChI=1S/C26H30N4O4/c1-17-13-24(33-3)18(2)12-20(17)15-29-16-21(14-23(29)26(32)34-4)28-25(31)19-6-8-22(9-7-19)30-11-5-10-27-30/h5-13,21,23H,14-16H2,1-4H3,(H,28,31)/t21-,23-/m0/s1
• InChIKey: KUWFLVJAJUNWRX-GMAHTHKFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S,4S)-1-[(4-methoxy-2,5-dimethylphenyl)methyl]-4-[4-(1H-pyrazol-1-yl)benzamido]pyrrolidine-2-carboxylate
• IUPAC Traditional name: methyl (2S,4S)-1-[(4-methoxy-2,5-dimethylphenyl)methyl]-4-[4-(pyrazol-1-yl)benzamido]pyrrolidine-2-carboxylate
• Synonyms: methyl (4S)-1-(4-methoxy-2,5-dimethylbenzyl)-4-{[4-(1H-pyrazol-1-yl)benzoyl]amino}-L-prolinate

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.460931
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.9460495
• LogD (pH = 7.4): 3.5144691
• Log P: 3.5297053
• Molar Refractivity: 130.7377 cm^3
• Polarizability: 50.330036 Å^3
• Polar Surface Area: 85.69 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 4.41
• LOG S: -5.86
• Polar Surface Area: 85.69 Å^2
• Rotatable Bonds: 6