methyl (2S,4S)-1-[(2-ethoxyphenyl)methyl]-4-(4-methylbenzamido)pyrrolidine-2-carboxylate

• ChemBase ID: 820835
• Molecular Formular: C23H28N2O4
• Molecular Mass: 396.47942
• Monoisotopic Mass: 396.20490739
• SMILES: N1([C@H](C(=O)OC)C[C@H](NC(=O)c2ccc(cc2)C)C1)Cc1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1CN1C[C@H](C[C@H]1C(=O)OC)NC(=O)c1ccc(cc1)C
• InChI: InChI=1S/C23H28N2O4/c1-4-29-21-8-6-5-7-18(21)14-25-15-19(13-20(25)23(27)28-3)24-22(26)17-11-9-16(2)10-12-17/h5-12,19-20H,4,13-15H2,1-3H3,(H,24,26)/t19-,20-/m0/s1
• InChIKey: CDVYKLNPCCYFKW-PMACEKPBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S,4S)-1-[(2-ethoxyphenyl)methyl]-4-(4-methylbenzamido)pyrrolidine-2-carboxylate
• IUPAC Traditional name: methyl (2S,4S)-1-[(2-ethoxyphenyl)methyl]-4-(4-methylbenzamido)pyrrolidine-2-carboxylate
• Synonyms: methyl (4S)-1-(2-ethoxybenzyl)-4-[(4-methylbenzoyl)amino]-L-prolinate

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.312861
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.039138
• LogD (pH = 7.4): 3.2830791
• Log P: 3.2872734
• Molar Refractivity: 112.0834 cm^3
• Polarizability: 43.32896 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.92
• LOG S: -4.98
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 5