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

• ChemBase ID: 581706
• Molecular Formular: C21H23ClN2O4
• Molecular Mass: 402.87132
• Monoisotopic Mass: 402.13463491
• SMILES: N1([C@H](C(=O)OC)C[C@@H](NC(=O)c2cc(OC)ccc2)C1)Cc1ccc(Cl)cc1
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1Cc1ccc(cc1)Cl)NC(=O)c1cccc(c1)OC
• InChI: InChI=1S/C21H23ClN2O4/c1-27-18-5-3-4-15(10-18)20(25)23-17-11-19(21(26)28-2)24(13-17)12-14-6-8-16(22)9-7-14/h3-10,17,19H,11-13H2,1-2H3,(H,23,25)/t17-,19+/m1/s1
• InChIKey: NPPGVXHSAIFLHV-MJGOQNOKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S,4R)-1-[(4-chlorophenyl)methyl]-4-(3-methoxybenzamido)pyrrolidine-2-carboxylate
• IUPAC Traditional name: methyl (2S,4R)-1-[(4-chlorophenyl)methyl]-4-(3-methoxybenzamido)pyrrolidine-2-carboxylate
• Synonyms: methyl (4R)-1-(4-chlorobenzyl)-4-[(3-methoxybenzoyl)amino]-L-prolinate

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.685835
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.8935318
• LogD (pH = 7.4): 3.019226
• Log P: 3.0210888
• Molar Refractivity: 107.0984 cm^3
• Polarizability: 41.61086 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.89
• LOG S: -4.41
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 5