methyl (2S,4R)-1-[(2,4-dimethylphenyl)methyl]-4-[3-(4-methylphenyl)propanamido]pyrrolidine-2-carboxylate

• ChemBase ID: 835757
• Molecular Formular: C25H32N2O3
• Molecular Mass: 408.53318
• Monoisotopic Mass: 408.24129289
• SMILES: N1([C@H](C(=O)OC)C[C@H](C1)NC(=O)CCc1ccc(cc1)C)Cc1c(cc(cc1)C)C
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1Cc1ccc(cc1C)C)NC(=O)CCc1ccc(cc1)C
• InChI: InChI=1S/C25H32N2O3/c1-17-5-8-20(9-6-17)10-12-24(28)26-22-14-23(25(29)30-4)27(16-22)15-21-11-7-18(2)13-19(21)3/h5-9,11,13,22-23H,10,12,14-16H2,1-4H3,(H,26,28)/t22-,23+/m1/s1
• InChIKey: ZCVVBVAYONILNB-PKTZIBPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S,4R)-1-[(2,4-dimethylphenyl)methyl]-4-[3-(4-methylphenyl)propanamido]pyrrolidine-2-carboxylate
• IUPAC Traditional name: methyl (2S,4R)-1-[(2,4-dimethylphenyl)methyl]-4-[3-(4-methylphenyl)propanamido]pyrrolidine-2-carboxylate
• Synonyms: methyl (4R)-1-(2,4-dimethylbenzyl)-4-{[3-(4-methylphenyl)propanoyl]amino}-L-prolinate

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.834539
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.6843805
• LogD (pH = 7.4): 4.5071807
• Log P: 4.5397134
• Molar Refractivity: 119.6064 cm^3
• Polarizability: 46.403324 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.78
• LOG S: -5.45
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 7