methyl (2S,4R)-4-{4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzamido}-1-{[4-(trifluoromethyl)phenyl]methyl}pyrrolidine-2-carboxylate

• ChemBase ID: 511043
• Molecular Formular: C27H29F3N4O3
• Molecular Mass: 514.5393696
• Monoisotopic Mass: 514.21917547
• SMILES: n1(nc(cc1C)C)Cc1ccc(C(=O)N[C@@H]2C[C@H](N(C2)Cc2ccc(C(F)(F)F)cc2)C(=O)OC)cc1
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1Cc1ccc(cc1)C(F)(F)F)NC(=O)c1ccc(cc1)Cn1nc(cc1C)C
• InChI: InChI=1S/C27H29F3N4O3/c1-17-12-18(2)34(32-17)15-20-4-8-21(9-5-20)25(35)31-23-13-24(26(36)37-3)33(16-23)14-19-6-10-22(11-7-19)27(28,29)30/h4-12,23-24H,13-16H2,1-3H3,(H,31,35)/t23-,24+/m1/s1
• InChIKey: HGNIRXFNEDHAGI-RPWUZVMVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S,4R)-4-{4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzamido}-1-{[4-(trifluoromethyl)phenyl]methyl}pyrrolidine-2-carboxylate
• IUPAC Traditional name: methyl (2S,4R)-4-{4-[(3,5-dimethylpyrazol-1-yl)methyl]benzamido}-1-{[4-(trifluoromethyl)phenyl]methyl}pyrrolidine-2-carboxylate
• Synonyms: methyl (4R)-4-({4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoyl}amino)-1-[4-(trifluoromethyl)benzyl]-L-prolinate

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.132362
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.5556874
• LogD (pH = 7.4): 3.928286
• Log P: 3.9358284
• Molar Refractivity: 145.0613 cm^3
• Polarizability: 49.93424 Å^3
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 4.03
• LOG S: -7.47
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 7