methyl (2S,4R)-4-[3-(4-methylphenyl)propanamido]-1-(naphthalen-2-ylmethyl)pyrrolidine-2-carboxylate

• ChemBase ID: 586402
• Molecular Formular: C27H30N2O3
• Molecular Mass: 430.5387
• Monoisotopic Mass: 430.22564283
• SMILES: N1([C@H](C(=O)OC)C[C@H](C1)NC(=O)CCc1ccc(cc1)C)Cc1cc2c(cc1)cccc2
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1Cc1ccc2c(c1)cccc2)NC(=O)CCc1ccc(cc1)C
• InChI: InChI=1S/C27H30N2O3/c1-19-7-9-20(10-8-19)12-14-26(30)28-24-16-25(27(31)32-2)29(18-24)17-21-11-13-22-5-3-4-6-23(22)15-21/h3-11,13,15,24-25H,12,14,16-18H2,1-2H3,(H,28,30)/t24-,25+/m1/s1
• InChIKey: IEZQVFFFTPOGSG-RPBOFIJWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S,4R)-4-[3-(4-methylphenyl)propanamido]-1-(naphthalen-2-ylmethyl)pyrrolidine-2-carboxylate
• IUPAC Traditional name: methyl (2S,4R)-4-[3-(4-methylphenyl)propanamido]-1-(naphthalen-2-ylmethyl)pyrrolidine-2-carboxylate
• Synonyms: methyl (4R)-4-{[3-(4-methylphenyl)propanoyl]amino}-1-(2-naphthylmethyl)-L-prolinate

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.774708
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.7212315
• LogD (pH = 7.4): 4.475584
• Log P: 4.5023475
• Molar Refractivity: 125.9742 cm^3
• Polarizability: 50.410587 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 5.01
• LOG S: -5.85
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 7