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

• ChemBase ID: 362551
• 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(c(cc1)O)OCC
• Canonical SMILES: CCOc1cc(ccc1O)CN1C[C@@H](C[C@H]1C(=O)OC)NC(=O)c1ccccc1c1ccccc1
• InChI: InChI=1S/C28H30N2O5/c1-3-35-26-15-19(13-14-25(26)31)17-30-18-21(16-24(30)28(33)34-2)29-27(32)23-12-8-7-11-22(23)20-9-5-4-6-10-20/h4-15,21,24,31H,3,16-18H2,1-2H3,(H,29,32)/t21-,24+/m1/s1
• InChIKey: YQDLSTRNTHWBNC-QPPBQGQZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.915819
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.8776608
• LogD (pH = 7.4): 4.1121845
• Log P: 4.117512
• Molar Refractivity: 134.1593 cm^3
• Polarizability: 53.119728 Å^3
• Polar Surface Area: 88.1 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 4.01
• LOG S: -5.5
• Polar Surface Area: 88.1 Å^2
• Rotatable Bonds: 6