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

• ChemBase ID: 529944
• Molecular Formular: C23H27ClN2O3
• Molecular Mass: 414.92508
• Monoisotopic Mass: 414.17102041
• SMILES: N1([C@H](C(=O)OC)C[C@H](C1)NC(=O)CCc1ccc(cc1)C)Cc1cc(Cl)ccc1
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1Cc1cccc(c1)Cl)NC(=O)CCc1ccc(cc1)C
• InChI: InChI=1S/C23H27ClN2O3/c1-16-6-8-17(9-7-16)10-11-22(27)25-20-13-21(23(28)29-2)26(15-20)14-18-4-3-5-19(24)12-18/h3-9,12,20-21H,10-11,13-15H2,1-2H3,(H,25,27)/t20-,21+/m1/s1
• InChIKey: XMOUJFKKJUGTHO-RTWAWAEBSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.029781
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.9404085
• LogD (pH = 7.4): 4.114182
• Log P: 4.116915
• Molar Refractivity: 114.3288 cm^3
• Polarizability: 44.733852 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: 4.55
• LOG S: -5.38
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 7