methyl (2S,4R)-1-[(4-methoxy-2,5-dimethylphenyl)methyl]-4-(2-methylpropanamido)pyrrolidine-2-carboxylate

• ChemBase ID: 446763
• Molecular Formular: C20H30N2O4
• Molecular Mass: 362.4632
• Monoisotopic Mass: 362.22055745
• SMILES: N1([C@H](C(=O)OC)C[C@@H](NC(=O)C(C)C)C1)Cc1cc(c(cc1C)OC)C
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1Cc1cc(C)c(cc1C)OC)NC(=O)C(C)C
• InChI: InChI=1S/C20H30N2O4/c1-12(2)19(23)21-16-9-17(20(24)26-6)22(11-16)10-15-7-14(4)18(25-5)8-13(15)3/h7-8,12,16-17H,9-11H2,1-6H3,(H,21,23)/t16-,17+/m1/s1
• InChIKey: LVRAYVXDJKVFJU-SJORKVTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S,4R)-1-[(4-methoxy-2,5-dimethylphenyl)methyl]-4-(2-methylpropanamido)pyrrolidine-2-carboxylate
• IUPAC Traditional name: methyl (2S,4R)-1-[(4-methoxy-2,5-dimethylphenyl)methyl]-4-(2-methylpropanamido)pyrrolidine-2-carboxylate
• Synonyms: methyl (4R)-4-(isobutyrylamino)-1-(4-methoxy-2,5-dimethylbenzyl)-L-prolinate

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.45348
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2176325
• LogD (pH = 7.4): 2.8164513
• Log P: 2.8332345
• Molar Refractivity: 100.9069 cm^3
• Polarizability: 39.40689 Å^3
• Polar Surface Area: 67.87 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: 2.94
• LOG S: -3.4
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 4