methyl (2S,4R)-1-[(4-methoxyphenyl)methyl]-4-(4-phenylbenzamido)pyrrolidine-2-carboxylate

• ChemBase ID: 577438
• Molecular Formular: C27H28N2O4
• Molecular Mass: 444.52222
• Monoisotopic Mass: 444.20490739
• SMILES: N1([C@H](C(=O)OC)C[C@@H](NC(=O)c2ccc(cc2)c2ccccc2)C1)Cc1ccc(cc1)OC
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1Cc1ccc(cc1)OC)NC(=O)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C27H28N2O4/c1-32-24-14-8-19(9-15-24)17-29-18-23(16-25(29)27(31)33-2)28-26(30)22-12-10-21(11-13-22)20-6-4-3-5-7-20/h3-15,23,25H,16-18H2,1-2H3,(H,28,30)/t23-,25+/m1/s1
• InChIKey: DWQNFVZBWDFFGK-NOZRDPDXSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 4.78
• LOG S: -5.53
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 6
• H Acceptors: 5
• H Donor: 1

JChem

• Molar Refractivity: 127.4298 cm^3
• Polarizability: 50.68215 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 14.992604
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.7304435
• LogD (pH = 7.4): 4.0579877
• Log P: 4.0642695