methyl (2S,4R)-1-benzyl-4-(2-phenylquinoline-4-amido)pyrrolidine-2-carboxylate

• ChemBase ID: 622869
• Molecular Formular: C29H27N3O3
• Molecular Mass: 465.54298
• Monoisotopic Mass: 465.20524174
• SMILES: N1([C@H](C(=O)OC)C[C@@H](NC(=O)c2cc(nc3c2cccc3)c2ccccc2)C1)Cc1ccccc1
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1Cc1ccccc1)NC(=O)c1cc(nc2c1cccc2)c1ccccc1
• InChI: InChI=1S/C29H27N3O3/c1-35-29(34)27-16-22(19-32(27)18-20-10-4-2-5-11-20)30-28(33)24-17-26(21-12-6-3-7-13-21)31-25-15-9-8-14-23(24)25/h2-15,17,22,27H,16,18-19H2,1H3,(H,30,33)/t22-,27+/m1/s1
• InChIKey: PRMLHNMQRGOFPJ-AMGIVPHBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S,4R)-1-benzyl-4-(2-phenylquinoline-4-amido)pyrrolidine-2-carboxylate
• IUPAC Traditional name: methyl (2S,4R)-1-benzyl-4-(2-phenylquinoline-4-amido)pyrrolidine-2-carboxylate
• Synonyms: methyl (4R)-1-benzyl-4-{[(2-phenyl-4-quinolinyl)carbonyl]amino}-L-prolinate

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.340476
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.144047
• LogD (pH = 7.4): 4.748377
• Log P: 4.7654457
• Molar Refractivity: 134.5159 cm^3
• Polarizability: 54.845985 Å^3
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 5.7
• LOG S: -6.22
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 6