methyl (2S,4R)-1-(2,3-dihydro-1H-inden-2-yl)-4-[2-(1H-pyrazol-1-yl)benzamido]pyrrolidine-2-carboxylate

• ChemBase ID: 699989
• Molecular Formular: C25H26N4O3
• Molecular Mass: 430.49894
• Monoisotopic Mass: 430.20049071
• SMILES: N1([C@H](C(=O)OC)C[C@@H](NC(=O)c2c(n3nccc3)cccc2)C1)C1Cc2c(C1)cccc2
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1C1Cc2c(C1)cccc2)NC(=O)c1ccccc1n1cccn1
• InChI: InChI=1S/C25H26N4O3/c1-32-25(31)23-15-19(16-28(23)20-13-17-7-2-3-8-18(17)14-20)27-24(30)21-9-4-5-10-22(21)29-12-6-11-26-29/h2-12,19-20,23H,13-16H2,1H3,(H,27,30)/t19-,23+/m1/s1
• InChIKey: UAYHVGUYLUQNPT-XXBNENTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S,4R)-1-(2,3-dihydro-1H-inden-2-yl)-4-[2-(1H-pyrazol-1-yl)benzamido]pyrrolidine-2-carboxylate
• IUPAC Traditional name: methyl (2S,4R)-1-(2,3-dihydro-1H-inden-2-yl)-4-[2-(pyrazol-1-yl)benzamido]pyrrolidine-2-carboxylate
• Synonyms: methyl (4R)-1-(2,3-dihydro-1H-inden-2-yl)-4-{[2-(1H-pyrazol-1-yl)benzoyl]amino}-L-prolinate

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.201873
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9062313
• LogD (pH = 7.4): 2.9833174
• Log P: 3.0488505
• Molar Refractivity: 121.9269 cm^3
• Polarizability: 47.08802 Å^3
• Polar Surface Area: 76.46 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: 3.7
• LOG S: -5.68
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 5