methyl (2S,4R)-1-[(4-methoxy-2,3-dimethylphenyl)methyl]-4-(2-methylquinoline-4-amido)pyrrolidine-2-carboxylate

• ChemBase ID: 446538
• Molecular Formular: C27H31N3O4
• Molecular Mass: 461.55274
• Monoisotopic Mass: 461.23145649
• SMILES: N1([C@H](C(=O)OC)C[C@@H](NC(=O)c2c3c(nc(c2)C)cccc3)C1)Cc1c(c(c(cc1)OC)C)C
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1Cc1ccc(c(c1C)C)OC)NC(=O)c1cc(C)nc2c1cccc2
• InChI: InChI=1S/C27H31N3O4/c1-16-12-22(21-8-6-7-9-23(21)28-16)26(31)29-20-13-24(27(32)34-5)30(15-20)14-19-10-11-25(33-4)18(3)17(19)2/h6-12,20,24H,13-15H2,1-5H3,(H,29,31)/t20-,24+/m1/s1
• InChIKey: ROKKUTVYOJNZEF-YKSBVNFPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S,4R)-1-[(4-methoxy-2,3-dimethylphenyl)methyl]-4-(2-methylquinoline-4-amido)pyrrolidine-2-carboxylate
• IUPAC Traditional name: methyl (2S,4R)-1-[(4-methoxy-2,3-dimethylphenyl)methyl]-4-(2-methylquinoline-4-amido)pyrrolidine-2-carboxylate
• Synonyms: methyl (4R)-1-(4-methoxy-2,3-dimethylbenzyl)-4-{[(2-methyl-4-quinolinyl)carbonyl]amino}-L-prolinate

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.166494
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.0979035
• LogD (pH = 7.4): 3.715272
• Log P: 3.7329116
• Molar Refractivity: 130.8888 cm^3
• Polarizability: 51.636364 Å^3
• Polar Surface Area: 80.76 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.71
• LOG S: -5.49
• Polar Surface Area: 80.76 Å^2
• Rotatable Bonds: 5