methyl (2S,4R)-1-[(3-hydroxyphenyl)methyl]-4-(2-phenylquinoline-4-amido)pyrrolidine-2-carboxylate

• ChemBase ID: 559708
• Molecular Formular: C29H27N3O4
• Molecular Mass: 481.54238
• Monoisotopic Mass: 481.20015636
• SMILES: N1([C@H](C(=O)OC)C[C@@H](NC(=O)c2cc(nc3c2cccc3)c2ccccc2)C1)Cc1cc(O)ccc1
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1Cc1cccc(c1)O)NC(=O)c1cc(nc2c1cccc2)c1ccccc1
• InChI: InChI=1S/C29H27N3O4/c1-36-29(35)27-15-21(18-32(27)17-19-8-7-11-22(33)14-19)30-28(34)24-16-26(20-9-3-2-4-10-20)31-25-13-6-5-12-23(24)25/h2-14,16,21,27,33H,15,17-18H2,1H3,(H,30,34)/t21-,27+/m1/s1
• InChIKey: XLKMOHIJWZUNPM-ZBLYBZFDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S,4R)-1-[(3-hydroxyphenyl)methyl]-4-(2-phenylquinoline-4-amido)pyrrolidine-2-carboxylate
• IUPAC Traditional name: methyl (2S,4R)-1-[(3-hydroxyphenyl)methyl]-4-(2-phenylquinoline-4-amido)pyrrolidine-2-carboxylate
• Synonyms: methyl (4R)-1-(3-hydroxybenzyl)-4-{[(2-phenyl-4-quinolinyl)carbonyl]amino}-L-prolinate

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.416097
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 4.213965
• LogD (pH = 7.4): 4.453538
• Log P: 4.46188
• Molar Refractivity: 136.4968 cm^3
• Polarizability: 55.413113 Å^3
• Polar Surface Area: 91.76 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 5.03
• LOG S: -5.98
• Polar Surface Area: 91.76 Å^2
• Rotatable Bonds: 6