methyl (2S,4R)-1-[(3,5-dimethoxyphenyl)methyl]-4-(2-phenylbenzamido)pyrrolidine-2-carboxylate

• ChemBase ID: 340491
• Molecular Formular: C28H30N2O5
• Molecular Mass: 474.5482
• Monoisotopic Mass: 474.21547207
• SMILES: N1([C@H](C(=O)OC)C[C@@H](NC(=O)c2c(c3ccccc3)cccc2)C1)Cc1cc(cc(c1)OC)OC
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1Cc1cc(OC)cc(c1)OC)NC(=O)c1ccccc1c1ccccc1
• InChI: InChI=1S/C28H30N2O5/c1-33-22-13-19(14-23(16-22)34-2)17-30-18-21(15-26(30)28(32)35-3)29-27(31)25-12-8-7-11-24(25)20-9-5-4-6-10-20/h4-14,16,21,26H,15,17-18H2,1-3H3,(H,29,31)/t21-,26+/m1/s1
• InChIKey: OCXWWIMEHWZQPU-RLWLMLJZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S,4R)-1-[(3,5-dimethoxyphenyl)methyl]-4-(2-phenylbenzamido)pyrrolidine-2-carboxylate
• IUPAC Traditional name: methyl (2S,4R)-1-[(3,5-dimethoxyphenyl)methyl]-4-(2-phenylbenzamido)pyrrolidine-2-carboxylate
• Synonyms: methyl (4R)-4-[(2-biphenylylcarbonyl)amino]-1-(3,5-dimethoxybenzyl)-L-prolinate

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.546241
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.676745
• LogD (pH = 7.4): 3.9027996
• Log P: 3.906598
• Molar Refractivity: 133.893 cm^3
• Polarizability: 53.191017 Å^3
• Polar Surface Area: 77.1 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 4.31
• LOG S: -5.46
• Polar Surface Area: 77.1 Å^2
• Rotatable Bonds: 6